From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Mon Dec  1 10:35:25 2003
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Mon, 01 Dec 2003 10:35:25 +0100
Subject: [CPMD-list] Problems in the installation of CPMD-3.7.2 with IFC 
In-Reply-To: Your message of "Fri, 28 Nov 2003 17:59:50 +0100."
             <Pine.LNX.4.53.0311281758460.21821@pcihpc02.unizh.ch> 
Message-ID: <200312010935.hB19ZPr27910@yello.theochem.ruhr-uni-bochum.de>

>>> "APS" == Ari P Seitsonen <Ari> writes:

APS> Dear Alexander,

APS>   The libraries should be called "liblapack-ifc.a" etc.

dear alexander, dear ari,

true. but the whole linker command line is somewhat mixed up

[...]

>> 
>> mm_mdmain.o mm_coninp.o mm_cpmd_add_MM_forces_f77.o mm_cpmd_esp_charges_f77.o
>> mm_cpmd_ext_pot_f77.o vdwin.o vdw.o  sysdepend.o shmemory.o
>> -llapack-ifc -L. -lf77blas-ifc L. -latlas-ifc -Vaxlib

1.) -L. has to appear _before_ -llapack-ifc
    order matters A LOT with linker flags on linux machines
    (and most other *nix machines i know).
2.) -latlas-ifc has to appear before -llapack-ifc and -lblas-ifc.
    otherwise you will use the (horribly) slow BLAS/LAPACK calls
    versions from the reference implementation instead of the 
    optimized calls from the ATLAS library
3.) unless you have compiled the xLAMCH calls without optimization
    (as stated but well hidden in the LAPACK documentation) your
    libraries will frequently 'hang' or produce wrong results.

the best results can be achieved by compiling the lapack library
and the atlas library with 'g77 -fno-second-underscore' (best using g77
version 3.2 or later) and only compile xerbla.o and lsame.o
lsamen.o and the few other routines which need the fortran runtime 
with the intel compiler and then merge this lapack with the lapack part
of atlas. alternatively one can compile the whole lapack with g77,
delete xerbla.o lsame.o lsamen.o and add them as c-code. this will
produce a lapack/blas library that is independend from any fortran
runtime.

a discussion on how to compile and optimize cpmd on (x86) linux machines
as well as ready-to-use complete lapack/blas/atlas libraries that
are ifc _and_ pgi compatible can be found at:
http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-linux.html

hope this helps,
     axel.
    

>> 
>> ld: cannot find -llapack-ifc
>> 
>> make: *** [cpmd.x] Error 1
>> 
>> 
>> What's wrong?  The Makefile is the following:


--

=======================================================================
Axel Kohlmeyer       e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.


From cur at zurich.ibm.com  Mon Dec  1 10:46:58 2003
From: cur at zurich.ibm.com (Alessandro Curioni)
Date: Mon, 1 Dec 2003 10:46:58 +0100
Subject: [CPMD-list] cpmd-list problem - solved
Message-ID: <OF9E8C5A9A.0CFA4477-ONC1256DED.0057FD57-C1256DEF.0035BD86@ch.ibm.com>




Dear all,

we had a  problem  with the cpmd mailing list
that prevented  it to operate  normally in the
last  few days; this was due to several thousands
spam mails that bombarded the list in just few hours.

Now everything is back to normality,
sorry for any  problem this has created.

Best Regards,

A. Curioni



From audrius.alkauskas at unibas.ch  Mon Dec  1 12:47:44 2003
From: audrius.alkauskas at unibas.ch (Audrius Alkauskas)
Date: Mon, 1 Dec 2003 11:47:44 -0000
Subject: [CPMD-list] Copper, the difficult element
Message-ID: <003601c3b800$ef1000a0$51669883@molel>

Dear all

Sorry for my email - pay no attention to it. I confused everyone. The
mistake was that by default CPMD includes no additional supercells in real
space Ewals summation. I included 8, and now copper is OK with 80 Ry. So,
this is Murphy's law - "always read the manual".

Sorry

Audrius

====================================================
Audrius Alkauskas, PhD student
Condensed Matter Theory Group & NCCR For Nanoscale Science
Institute of Physics, University of Basel
Switzerland

Homepage: http://monet.unibas.ch/~audrius/

Office tel. +41-61-267-3708
Handy  +41-79-248-3992
====================================================



From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Mon Dec  1 10:48:16 2003
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Mon, 01 Dec 2003 10:48:16 +0100
Subject: [CPMD-list] Re: compilation troubles.... 
In-Reply-To: Your message of "Sun, 30 Nov 2003 17:57:22 +0530."
             <3FC9E22A.6030102@iitr.ernet.in> 
Message-ID: <200312010948.hB19mGe28468@yello.theochem.ruhr-uni-bochum.de>

>>> "SA" == sushil auluck <aulucfph at iitr.ernet.in> writes:

SA> hi,
SA> as a lot of new users of cpmd have problems in compiling, it might be a good
SA> idea if someone OR cpmd.org put up the compiled versions on the net.at least
SA> for the linux version this ought not to be a big problem.also compiled 
SA> versions
SA> for other OS's should also be posted on the cpmd.org site........
SA> s.auluck

dear professor auluck,

this is not as easy as it seems:

a) as far as i understand the license of cpmd, it is not allowed
to distribute cpmd unless it is done via the cpmd.org website.
i have offered repeatedly to provide linux binaries, but got 
no response.

b) except for testing and learning purposes, you want to have 
an executable that is maximally optimized for your platform. 
there are far too many different and sometimes incompatible 
linux installations currently in use, so that providing binaries
for all of them would become a huge task. for serial executables
this can be circumvented by static linking, but for parallel
executables one always needs to link to the mpi library, that
is locally installed.

i have put a discussion (and some suggestions for solutions)
of some of the common problems in compiling cpmd online at:
http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-linux.html

i take this opportunity to repeat my offer to provide statically linked 
linux cpmd binaries for the cpmd.org download area.

hope this helps,
     axel kohlmeyer.

SA> -- 
SA> ****************************************************************************
SA>   Prof. Sushil Auluck			Phone: +91-1332-274075(Home)        
SA>   Department of Physics			       +91-1332-285010(Home)    	
SA>   Indian Institute of Technology               +91-1332-285745(Work)	
SA>   Roorkee 247 667 Uttranchal		Fax:   +91-1332-273560           
SA>   India					e-mail: aulucfph at iitr.ernet.in   
SA>      						sushilauluck at yahoo.co.in
SA> http://www.iitr.ernet.in/acads/depts/physics/faculty/facthtml/aulucfph.shtml
SA> ****************************************************************************


SA> _______________________________________________
SA> CPMD-list mailing list
SA> CPMD-list at cpmd.org
SA> http://www.cpmd.org/mailman/listinfo/cpmd-list



--

=======================================================================
Axel Kohlmeyer       e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.


From proffess at yandex.ru  Mon Dec  1 12:39:11 2003
From: proffess at yandex.ru (Sergei Lisenkov)
Date: Mon, 1 Dec 2003 14:39:11 +0300 (MSK)
Subject: [CPMD-list] Question about Density of States (DOS)
In-Reply-To: <OF9E8C5A9A.0CFA4477-ONC1256DED.0057FD57-C1256DED.00588345@ch.ibm.com>
References: <OF9E8C5A9A.0CFA4477-ONC1256DED.0057FD57-C1256DED.00588345@ch.ibm.com>
Message-ID: <3FCB285F.000002.26041@ariel.yandex.ru>

Dear CPMD users,

Sorry for stupid question. How to calculate the density of states with CPMD?

Thanks a lot,
Best wishes,
Sergey


From smolnar at jadeinc.com  Mon Dec  1 13:06:16 2003
From: smolnar at jadeinc.com (Stephen P. Molnar, Ph.D.)
Date: Mon, 01 Dec 2003 07:06:16 -0500
Subject: [CPMD-list] Is there a problem?
Message-ID: <6.0.0.22.2.20031201070433.03109f70@mail.jadeinc.com>

I have been attempting to reply to an email from CPMD (not this list) for 
about a week now, but the messages keep being returned as unable to deliver 
after 20 tries.  Is there a problem with the CPMD server?


Stephen P. Molnar, Ph.D.                     Life is a fuzzy set
Foundation for Chemistry                     Multivariant and stochastic
http://web.jadeinc.com/FoundationChem 




From hutter at pci.unizh.ch  Mon Dec  1 14:54:22 2003
From: hutter at pci.unizh.ch (Juerg Hutter)
Date: Mon, 1 Dec 2003 14:54:22 +0100 (MET)
Subject: [CPMD-list] CPMD tests
In-Reply-To: <20031201051757.32092.qmail@web20704.mail.yahoo.com>
References: <20031201051757.32092.qmail@web20704.mail.yahoo.com>
Message-ID: <Pine.A41.4.58.0312011430060.47518@zisp0204.unizh.ch>

Hi

> Dear Prof. Hutter,
>
> Thank you for your help. I have been reading
> the following article : Tangney,Scandolo J. Chem.
> Phys. 116, 14 (2002). According to this article
> the premise on which CPMD is justified in your article
> and in the mathematical "proofs" that you refer to is
> not strictly correct.

This is not correct. The reference 86 and 87 are actual
proofs.

>
> These arguments all seem to rely on the premise that
> electronic motion consists of high-frequency
> oscillations about the ground state. However, this
> ignores the slow motion of the orbitals due
> to the ionic-timescale evolution of the ground state.
> When account is taken of this motion, it is shown
> that the electrons don't oscillate about the
> ground state at all and large errors in the forces
> result.

The mathematical result is that there is always a
electron mass mu small enough such that errors
in the calculation are smaller than a given value.

>
> For ionic systems these errors appear very large but
> they are negligible for silicon. If it is right I
> guess this paper answers my question and CPMD doesn't
> describe the ground state very well. But then, why is
> it still being used ?
>
> Am I missing something ?
>

Let me summarize

1) Theory: There is always a mu small enough to make
   CP dynamics as accurate as requested. CP dynamics
   is stable. Remember: this is for statistical averages,
   not for one single configuration.
2) Practical issues: For many systems the mass mu
   can be chosen such that accuracy and efficiency
   are satisfactory.
   However, there are systems (especially metals but
   also other systems) where there are problems due
   to drag forces for large mu. This is even worse
   if you use g-vector scaled masses. For many of
   these systems you can use the rigid-ion correction.
   As far as I know this was already pointed out by
   Bloechl and Parrinello in the early 90's.
   For some systems, not even this correction works
   and you can't use CP or you have to use a very
   small mu and computational costs are very high.

BO dynamics

1) Theory: if you don't use exact forces (and nobody
   uses exact forces) BO dynamics is not stable,
   meaning that the total energy in the system is not
   conserved.

2) Practice: you can always converge the wavefunctions
   good enough in order to get forces that allow
   for accurate dynamics over the time frame required
   for your problem. However, this makes the calculation
   more expensive.

For some systems you get best efficency and accuracy with
CP, for other systems BO dynamics gives better performance.
It's important in both cases (CP and BO) to know what are the
parameters to control and the quantities to observe.

Juerg Hutter





From jim_arken at yahoo.com  Mon Dec  1 21:29:12 2003
From: jim_arken at yahoo.com (Jim Arken)
Date: Mon, 1 Dec 2003 12:29:12 -0800 (PST)
Subject: [CPMD-list] CPMD tests
In-Reply-To: <Pine.A41.4.58.0312011430060.47518@zisp0204.unizh.ch>
Message-ID: <20031201202912.21654.qmail@web20711.mail.yahoo.com>

Dear Prof. Hutter,

Thanks again. This clears things up a lot.

Just one more point of confusion...

> 
> This is not correct. The reference 86 and 87 are
> actual
> proofs.
> 


It appeared to me that an assumption was made that
electrons oscillate about the ground state and
therefore that their motion can be described in terms
of Kohn-Sham eigenvalues. This was assumed a priori.
If this assumption is not correct then the proof
is invalid. Right ?


Regards,


Jim 



__________________________________
Do you Yahoo!?
Free Pop-Up Blocker - Get it now
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From aulucfph at iitr.ernet.in  Thu Dec  4 06:25:56 2003
From: aulucfph at iitr.ernet.in (sushil auluck)
Date: Thu, 04 Dec 2003 10:55:56 +0530
Subject: [CPMD-list] [Fwd: segmentation fault
Message-ID: <3FCEC564.9040004@iitr.ernet.in>


-- 
****************************************************************************
  Prof. Sushil Auluck			Phone: +91-1332-274075(Home)        
  Department of Physics			       +91-1332-285010(Home)    	
  Indian Institute of Technology               +91-1332-285745(Work)	
  Roorkee 247 667 Uttranchal		Fax:   +91-1332-273560           
  India					e-mail: aulucfph at iitr.ernet.in   
     						sushilauluck at yahoo.co.in
http://www.iitr.ernet.in/acads/depts/physics/faculty/facthtml/aulucfph.shtml
****************************************************************************

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Subject: segmentation fault
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From aulucfph at iitr.ernet.in  Thu Dec  4 06:26:13 2003
From: aulucfph at iitr.ernet.in (sushil auluck)
Date: Thu, 04 Dec 2003 10:56:13 +0530
Subject: [CPMD-list] [Fwd: segmentation fault]
Message-ID: <3FCEC575.3030904@iitr.ernet.in>


-- 
****************************************************************************
  Prof. Sushil Auluck			Phone: +91-1332-274075(Home)        
  Department of Physics			       +91-1332-285010(Home)    	
  Indian Institute of Technology               +91-1332-285745(Work)	
  Roorkee 247 667 Uttranchal		Fax:   +91-1332-273560           
  India					e-mail: aulucfph at iitr.ernet.in   
     						sushilauluck at yahoo.co.in
http://www.iitr.ernet.in/acads/depts/physics/faculty/facthtml/aulucfph.shtml
****************************************************************************

-------------- next part --------------
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Date: Thu, 04 Dec 2003 10:54:49 +0530
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From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Thu Dec  4 10:12:08 2003
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Thu, 04 Dec 2003 10:12:08 +0100
Subject: [CPMD-list] [Fwd: segmentation fault] 
In-Reply-To: Your message of "Thu, 04 Dec 2003 10:56:13 +0530."
             <3FCEC575.3030904@iitr.ernet.in> 
Message-ID: <200312040912.hB49C8J08474@yello.theochem.ruhr-uni-bochum.de>

>>> "SA" == sushil auluck <aulucfph at iitr.ernet.in> writes:


SA> hi,
SA>     i have compiled cpmd versions 3.5.3 and 3.7.2 on a PC under linux.
SA> on runnind cpmd.x i get a segmentation fault with a core dump.
SA> is this because of RAM.i have 256/512 Mb RAM.the input file.
SA>     the input file is enclosed.
SA>     s.auluck

hello prof. auluck,

your input file works fine for me with various versions of cpmd on linux.
the memory requirement of that job is about 5MB, so memory cannot
be the problem. how did you compile your executable, i.e. what compiler,
what libraries and what platform/cpu do you use?
does your executable crashe before you get any output?

best,
        axel kohlmeyer.

p.s.: you may want to use PGC MINIMIZE in your example as this
converges the wavefunction much quicker in this case. <g>.

SA> -- 
SA> ****************************************************************************
SA>   Prof. Sushil Auluck			Phone: +91-1332-274075(Home)        
SA>   Department of Physics			       +91-1332-285010(Home)    	
SA>   Indian Institute of Technology               +91-1332-285745(Work)	
SA>   Roorkee 247 667 Uttranchal		Fax:   +91-1332-273560           
SA>   India					e-mail: aulucfph at iitr.ernet.in   
SA>      						sushilauluck at yahoo.co.in
SA> http://www.iitr.ernet.in/acads/depts/physics/faculty/facthtml/aulucfph.shtml
SA> ****************************************************************************

--

=======================================================================
Axel Kohlmeyer       e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.


From hutter at pci.unizh.ch  Thu Dec  4 12:52:46 2003
From: hutter at pci.unizh.ch (Juerg Hutter)
Date: Thu, 4 Dec 2003 12:52:46 +0100 (MET)
Subject: [CPMD-list] [Fwd: segmentation fault]
In-Reply-To: <3FCEC575.3030904@iitr.ernet.in>
References: <3FCEC575.3030904@iitr.ernet.in>
Message-ID: <Pine.A41.4.58.0312041248290.51214@zisp0204.unizh.ch>

Hi

there is one problem with your input file. You pseudopotential
is of semi-local form and you have to specify the type of
calculation you want (KLEINMAN-BYLANDER or GAUSS-HERMITE)

Now your input

*SI_SGS
   LMAX=P

defaults are (unfortunately) GAUSS-HERMITE with 0
integration points, which doesn't make sense.
The 0 points may cause problems on your system.
The way you really want to do this calculation is with

*SI_SGS KLEINMAN-BYLANDER
   LMAX=P    (or LMAX=D)

However, this might not cause your core dump, but it is
still something you should change.

Juerg


----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Thu, 4 Dec 2003, sushil auluck wrote:

>
> --
> ****************************************************************************
>   Prof. Sushil Auluck			Phone: +91-1332-274075(Home)
>   Department of Physics			       +91-1332-285010(Home)
>   Indian Institute of Technology               +91-1332-285745(Work)
>   Roorkee 247 667 Uttranchal		Fax:   +91-1332-273560
>   India					e-mail: aulucfph at iitr.ernet.in
>      						sushilauluck at yahoo.co.in
> http://www.iitr.ernet.in/acads/depts/physics/faculty/facthtml/aulucfph.shtml
> ****************************************************************************
>
>


From hutter at pci.unizh.ch  Thu Dec  4 15:45:40 2003
From: hutter at pci.unizh.ch (Juerg Hutter)
Date: Thu, 4 Dec 2003 15:45:40 +0100 (MET)
Subject: [CPMD-list] CPMD tests
In-Reply-To: <20031201202912.21654.qmail@web20711.mail.yahoo.com>
References: <20031201202912.21654.qmail@web20711.mail.yahoo.com>
Message-ID: <Pine.A41.4.58.0312041538230.43282@zisp0204.unizh.ch>

Hi
>
>
> It appeared to me that an assumption was made that
> electrons oscillate about the ground state and
> therefore that their motion can be described in terms
> of Kohn-Sham eigenvalues. This was assumed a priori.
> If this assumption is not correct then the proof
> is invalid. Right ?

I don't know where you get this. "oscillate about the ground state"
is not a mathematical condition and I can't find any such
prerequisite in the Paper by Bornemann and Schuette.
I also don't know what you mean by "their motion can be described in terms
of Kohn-Sham eigenvalues"?
The only condition in the proof is a positivity argument on
the second derivatives of the Kohn-Sham energy wrt to KS orbitals.


Juerg Hutter


From cdy2000 at vip.sina.com  Fri Dec  5 08:59:55 2003
From: cdy2000 at vip.sina.com (cdy2000 at vip.sina.com)
Date: Fri, 05 Dec 2003 15:59:55 +0800
Subject: [CPMD-list] about VIBRATIONAL ANALYSIS
Message-ID: <20031205075956.8832.qmail@vip.sina.com.cn>

Hello,everyone.
    I have used VIBRATIONAL ANALYSIS LR GAUSS to calculate the MgO, and got the VIB1.log, this is a part of VIB1.log

                   19                     20                     21
                    ?A                     ?A                     ?A
 Frequencies --   533.8484               533.8493               534.4443
 Red. masses --     0.0000                 0.0000                 0.0000
 Frc consts  --     0.0000                 0.0000                 0.0000
 IR Inten    --     0.0000                 0.0000                 0.0000
 Raman Activ --     0.0000                 0.0000                 0.0000
 Depolar     --     0.0000                 0.0000                 0.0000
 Atom AN      X      Y      Z        X      Y      Z        X      Y      Z
   1  12     0.00   0.00   0.00     0.00   0.00   0.00     0.11   0.10   0.00
   2  12     0.00   0.00   0.00     0.00   0.00   0.00    -0.11   0.10   0.00
   3  12     0.00   0.00   0.00     0.00   0.00   0.00     0.11  -0.10   0.00
   4  12     0.00   0.00   0.00     0.00   0.00   0.00    -0.11  -0.10   0.00
   5  12    -0.43   0.12   0.00    -0.12  -0.43   0.00     0.00   0.00   0.53
   6  12    -0.43  -0.12   0.00    -0.12   0.43   0.00     0.00   0.00  -0.03
   7  12     0.43   0.12   0.00     0.12  -0.43   0.00     0.00   0.00   0.03
   8  12     0.43  -0.12   0.00     0.12   0.43   0.00     0.00   0.00  -0.53
   9   8     0.22  -0.06   0.00     0.06   0.22   0.00     0.00   0.00  -0.41
  10   8     0.22   0.06   0.00     0.06  -0.22   0.00     0.00   0.00   0.02
  11   8    -0.22  -0.06   0.00    -0.06   0.22   0.00     0.00   0.00  -0.03
  12   8    -0.22   0.06   0.00    -0.06  -0.22   0.00     0.00   0.00   0.41
  13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.05   0.04   0.00
  14   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.04   0.00
  15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.05  -0.04   0.00
  16   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.04   0.00

but there is only the data of Frequencies,no any about IR Intensity in the VIB1.log. Why? I want to know how to solve the problem, add some other keywords in input?

Thanks for any help

Sincerely Cao Dayong

______________________________________

===================================================================


From hutter at pci.unizh.ch  Fri Dec  5 14:28:08 2003
From: hutter at pci.unizh.ch (Juerg Hutter)
Date: Fri, 5 Dec 2003 14:28:08 +0100 (MET)
Subject: [CPMD-list] CPMD tests
In-Reply-To: <20031205015657.7554.qmail@web20726.mail.yahoo.com>
References: <20031205015657.7554.qmail@web20726.mail.yahoo.com>
Message-ID: <Pine.A41.4.58.0312051425310.51040@zisp0204.unizh.ch>

> Dear Prof. Hutter,
>
> I'm sorry - Perhaps I phrased it incorrectly.
>
> At the bottom of p368 of Bornemann and Schuette
> is the sentence:
>
> "Now the crucial methodological idea is to make the
> two-time-scale ansatz"
>
>
> This ansatz is repeated throughout the paper.
> I think this ansatz is only justified if orbital
> motion consists purely of high-frequency oscillations.
>

The proof relies only on condition A in the paper.
The efficiency of the CP method depends on the
time scale separation. With this we are back to my first
mail ...

Juerg Hutter



From holger.langer at theochem.ruhr-uni-bochum.de  Fri Dec  5 15:31:24 2003
From: holger.langer at theochem.ruhr-uni-bochum.de (Holger Langer)
Date: Fri, 5 Dec 2003 15:31:24 +0100
Subject: [CPMD-list] about VIBRATIONAL ANALYSIS
In-Reply-To: <20031205075956.8832.qmail@vip.sina.com.cn>; from cdy2000@vip.sina.com on Fri, Dec 05, 2003 at 03:59:55PM +0800
References: <20031205075956.8832.qmail@vip.sina.com.cn>
Message-ID: <20031205153124.A8983@inextremo.theochem.ruhr-uni-bochum.de>

On Fri, Dec 05 at 15:59:55, cdy2000 at vip.sina.com wrote:

Hi,

> Hello,everyone.
>
> I have used VIBRATIONAL ANALYSIS LR GAUSS to calculate the MgO,
> and got the VIB1.log, this is a part of VIB1.log but there is 
> only the data of Frequencies,no any about IR Intensity in the 
> VIB1.log. Why? I want to know how to solve the problem, add some 
> other keywords in input?

The intensities are not calculated directly by CPMD. That means
adding a keyword does not solve your problem.
There are (complicated) ways to calculate them but this was discussed 
earlier in this mailing list. If you are interested in that discussion 
you should look into archive of this list (February 2003) which is 
accessible via www.cpmd.org.

yours
Holger

-- 
=======================================================================
Holger Langer         e-mail: holger.langer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26754
Ruhr-Universitaet Bochum - NBCF 03/297      Fax:   ++49 (0)234/32-14045
D-44780 Bochum                   http://www.theochem.ruhr-uni-bochum.de
=======================================================================


From proffess at yandex.ru  Sat Dec  6 13:17:02 2003
From: proffess at yandex.ru (Sergei Lisenkov)
Date: Sat, 6 Dec 2003 15:17:02 +0300 (MSK)
Subject: [CPMD-list] JOB LIMIT
Message-ID: <3FD1C8BE.00000B.06768@colgate.yandex.ru>

Dear CPMD users,
I see that my calculations was done. But in output file I have met the next:
....
 279 0.002866 0.000021    -340.98527     -0.000001     55.07
 280 0.002865 0.000021    -340.98527     -0.000001     55.44
 281 0.002864 0.000021    -340.98527     -0.000001     41.30
 282 0.002862 0.000021    -340.98527     -0.000001     54.69
 283 0.002861 0.000021    -340.98527     -0.000001     53.67
 284 0.002860 0.000021    -340.98527     -0.000001     51.83
 285 0.002858 0.000021    -340.98527     -0.000001     52.56
 ****************************************************************
 *                                                              *
 *            JOB LIMIT TIME EXCEEDED FOR A NEW LOOP            *
 *                                                              *
 ****************************************************************
 * THE JOB TIME LIMIT IS:                         0.000 SECONDS *
 * THE TIME OF THE LAST LOOP IS:          ************* SECONDS *
 * THE REMAINING JOB TIME IS:             ************* SECONDS *
 *      THE COMMAND WAS ISSUED AT Fri Dec  5 19:01:18 2003      *
 *                                                              *
 ****************************************************************
 ****************************************************************
 *                                                              *
 *            JOB LIMIT TIME EXCEEDED FOR A NEW LOOP            *
 *                                                              *
 ****************************************************************
 * THE JOB TIME LIMIT IS:                         0.000 SECONDS *
 * THE TIME OF THE LAST LOOP IS:          ************* SECONDS *
 * THE REMAINING JOB TIME IS:             ************* SECONDS *
 *      THE COMMAND WAS ISSUED AT Fri Dec  5 19:01:19 2003      *
 *                                                              *
 ****************************************************************
 ================================================================
 =              END OF GEOMETRY OPTIMIZATION                    =
 ================================================================



 RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1

 ****************************************************************
 *                                                              *
 *                        FINAL RESULTS                         *
 *                                                              *
 ****************************************************************

But in input file I have no limit for job work. Why it finished?

Thanks,
Sergey


From ivan_van_van at yahoo.com  Mon Dec  8 20:09:58 2003
From: ivan_van_van at yahoo.com (Ivan Ivanov)
Date: Mon, 8 Dec 2003 11:09:58 -0800 (PST)
Subject: [CPMD-list] Fwd: cpmd simulation-external potential
Message-ID: <20031208190958.77876.qmail@web20420.mail.yahoo.com>


I have the same problem - could someone help? -- 

Note: forwarded message attached.


__________________________________
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New Yahoo! Photos - easier uploading and sharing.
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From: "Franz Deller" <franzd70 at hotmail.com>
Subject: cpmd simulation
Date: Mon, 08 Dec 2003 19:47:59 +0100
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From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Mon Dec  8 22:50:04 2003
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Mon, 08 Dec 2003 22:50:04 +0100
Subject: [CPMD-list] Fwd: cpmd simulation-external potential 
In-Reply-To: <20031208190958.77876.qmail@web20420.mail.yahoo.com> 
Message-ID: <200312082150.hB8Lo4V26605@yello.theochem.ruhr-uni-bochum.de>

hi,

for this kind of information, you usually have to look 
into the source code. if you look in the file 'config.F'
you'll find out, that the keyword 'EXTERNAL POTENTIAL'
sets the logical variable EXPOT. 'grep -l EXPOT *.*'
gives a list of files, that use this flag. they are:
control_def.F
control.F
exterp.F
system.h
vofrhob.F
vofrhoc.F
vofrhos.F

upon closer inspection you'll find, that the file 'exterp.F'
is responsible for reading in the external potential
from a file named 'extpot.unfo.grid' (it's better to look 
at the serial version of the code as it is easier to follow),
and that the 'vofrhoX.F' files contain the code where the
external potential is applied.

some further info from the one-who-knows(tm) is available 
from the mailing list archives. try:

http://www.cpmd.org/pipermail/cpmd-list/2003-July/001118.html


hope this helps,
	axel kohlmeyer.
	
	
On Mon, 8 Dec 2003 11:09:58 -0800 (PST)  Ivan Ivanov wrote:

> --0-1208037280-1070910598=:77621
> Content-Type: text/plain; charset=us-ascii
> Content-Id: 
> Content-Disposition: inline
> 
> 
> I have the same problem - could someone help? -- 
> 
> Note: forwarded message attached.
> 
> 
> __________________________________
> Do you Yahoo!?
> New Yahoo! Photos - easier uploading and sharing.
> http://photos.yahoo.com/
> --0-1208037280-1070910598=:77621
> Content-Type: message/rfc822
> 
> X-Apparently-To: ivan_van_van at yahoo.com via 66.163.169.91; Mon, 08 Dec 2003 10:47:59 -0800
> Return-Path: <franzd70 at hotmail.com>
> Received: from 64.4.21.71  (EHLO hotmail.com) (64.4.21.71)
>   by mta278.mail.scd.yahoo.com with SMTP; Mon, 08 Dec 2003 10:47:59 -0800
> Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC;
> 	 Mon, 8 Dec 2003 10:47:59 -0800
> Received: from 195.96.228.7 by lw14fd.law14.hotmail.msn.com with HTTP;
> 	Mon, 08 Dec 2003 18:47:59 GMT
> X-Originating-IP: [195.96.228.7]
> X-Originating-Email: [franzd70 at hotmail.com]
> X-Sender: franzd70 at hotmail.com
> From: "Franz Deller" <franzd70 at hotmail.com>
> To: ivan_van_van at yahoo.com
> Subject: cpmd simulation
> Date: Mon, 08 Dec 2003 19:47:59 +0100
> Mime-Version: 1.0
> Content-Type: text/plain; format=flowed
> X-OriginalArrivalTime: 08 Dec 2003 18:47:59.0138 (UTC) FILETIME=[CCF0E820:01C3BDBB]
> Content-Length: 569
> 
> Dear CPMD USERS,
> 
> Is EXTERNAL POTENTIAL  keyword working?
> How do I specify my external electrostatic field?
> 
> I have an ascii file - 4 columns - X,Y,Z,PHI.
> X,Y,Z - in the same coordinate system as atoms specified in the input &ATOM 
> section.
> PHI- electrostatic potential in units kT/e.
> 
> So, how to transform this file to the correct format required by the 
> program?
> 
> 
> Thank you very much,
> Franz
> 
> _________________________________________________________________
> Add photos to your e-mail with MSN 8. Get 2 months FREE*. 
> http://join.msn.com/?page=features/featuredemail
> 
> --0-1208037280-1070910598=:77621--
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://www.cpmd.org/mailman/listinfo/cpmd-list
> 

--

=======================================================================
Axel Kohlmeyer      e-mail:  axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum                   http://www.theochem.ruhr-uni-bochum.de
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.


From proffess at yandex.ru  Tue Dec  9 13:09:16 2003
From: proffess at yandex.ru (Sergei Lisenkov)
Date: Tue, 9 Dec 2003 15:09:16 +0300 (MSK)
Subject: [CPMD-list] JOB LIMIT
In-Reply-To: <Pine.LNX.4.58.0312091249110.11708@pcihpc02.unizh.ch>
References: <3FD1C8BE.00000B.06768@colgate.yandex.ru> <Pine.LNX.4.58.0312091249110.11708@pcihpc02.unizh.ch>
Message-ID: <3FD5BB6C.000005.31519@camay.yandex.ru>

Dear Ari,

Thank you very much for your e-mail. It was ran on HP SuperDome (OS HP-UX 11.11, 64 CPU).
Sergey
My input file is :
&CPMD
RESTART WAVEFUNCTION COORDINATES LATEST
OPTIMIZE GEOMETRY XYZ
 10
STEEPEST DESCENT  ELECTRONS IONS
MEMORY BIG
ISOLATED MOLECULE
&END

&SYSTEM
ANGSTROM
ISOLATED MOLECULE
SYMMETRY
0
CELL
13.0 1.0  1.0 0.0 0.0 0.0
CUTOFF
70.0
POISSON SOLVER TUCKERMAN
&END

&ATOMS
Carbon
*C_MT_PBE    KLEINMANN-BYLANDER
LMAX=P  LOC=P
     60
        1.513103    1.397091   -7.957757
        2.238974    0.463858   -8.792476
        1.808213    0.213864  -10.100122
        0.637230    0.888458  -10.617672
       -0.064416    1.790740   -9.810449
        0.380907    2.049339   -8.458000
        1.511952    0.881167   -6.605747
        2.237216   -0.371145   -6.604873
        2.686077   -0.629083   -7.956220
        2.687887   -1.936301   -8.455202
        1.810263   -1.137980  -10.616460
       -0.084369   -0.046526  -11.453855
       -1.483663   -0.047900  -11.455544
       -2.208894    0.885413  -10.620823
       -1.511262    1.789260   -9.812024
       -1.959978    2.046734   -8.460497
       -0.790611    2.208069   -7.623644
       -1.962037    1.032236   -5.801075
       -3.092828    0.876402   -6.610642
       -3.091919    1.392170   -7.962609
       -3.813716    0.457374   -8.798818
       -3.379292    0.208357  -10.105362
        0.640604   -1.298888  -11.453108
       -3.085220   -3.453753   -9.813403
       -1.952324   -3.606708  -10.620329
       -0.781442   -4.281462  -10.103021
       -0.782319   -4.781020   -8.795941
       -1.953971   -4.622997   -7.961530
       -3.811556   -3.037116   -7.626572
       -4.258743   -1.943819   -8.462541
       -3.809912   -2.201437   -9.814084
       -3.377827   -1.143476  -10.621686
       -2.206102   -1.301621  -11.455889
       -1.505263   -2.512567  -11.455114
        0.389109   -3.604229  -10.617768
        1.519950   -3.448736   -9.808236
        1.519342   -3.965327   -8.456481
        0.387229   -4.620272   -7.959076
       -0.061433   -4.362675   -6.607659
       -1.508473   -4.364321   -6.609143
       -2.209757   -3.461489   -5.802001
       -3.380739   -2.786668   -6.319074
       -4.260626   -0.636609   -7.963537
       -3.815102   -0.377643   -6.611298
       -3.382405   -1.434760   -5.802932
       -2.212861   -1.273763   -4.966391
       -1.488270   -2.526331   -4.965770
       -0.089062   -2.524705   -4.964295
        0.636279   -3.458538   -5.798806
        1.806753   -2.781258   -6.313521
        2.241230   -3.030572   -7.620071
       -0.058279   -2.511002  -11.453367
        2.242550   -2.194972   -9.807621
       -3.086321   -3.970435   -8.461564
&END

&DFT
FUNCTIONAL PBE
&END

My OUTPUT FILE IS:
 PROGRAM CPMD STARTED AT: Fri Dec  5 14:21:35 2003


               ******  ******    ****  ****  ******
              *******  *******   **********  *******
             ***       **   ***  ** **** **  **   ***
             **        **   ***  **  **  **  **    **
             **        *******   **      **  **    **
             ***       ******    **      **  **   ***
              *******  **        **      **  *******
               ******  **        **      **  ******

                          VERSION 3.7.2

                            COPYRIGHT
                      IBM RESEARCH DIVISION
                MPI FESTKOERPERFORSCHUNG STUTTGART

                       The CPMD consortium
                    WWW:   http://www.cpmd.org
                 Mailinglist:   cpmd-list at cpmd.org
                     E-mail:   cpmd at cpmd.org


 THE INPUT FILE IS:                                 c60.optgeo.in
 THIS JOB RUNS ON:                                           dark
 THE CURRENT DIRECTORY IS:
                    /nethome/proffess/work/C60_Polymerization/C60
 THE TEMPORARY DIRECTORY IS:
                    /nethome/proffess/work/C60_Polymerization/C60
 THE PROCESS ID IS:                                         14470


 OPTIMIZATION OF IONIC POSITIONS

 PATH TO THE RESTART FILES:                                    ./
 RESTART WITH OLD ORBITALS
 RESTART WITH OLD ION POSITIONS
 RESTART WITH LATEST RESTART FILE
 GRAM-SCHMIDT ORTHOGONALIZATION
 MAXIMUM NUMBER OF STEPS:                             10000 STEPS
 PRINT INTERMEDIATE RESULTS EVERY                     10001 STEPS
 STORE INTERMEDIATE RESULTS EVERY                     10001 STEPS
 STORE INTERMEDIATE RESULTS EVERY     10001 SELF-CONSISTENT STEPS
 NUMBER OF DISTINCT RESTART FILES:                              1
 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
 FICTITIOUS ELECTRON MASS:                               400.0000
 TIME STEP FOR ELECTRONS:                                  5.0000
 TIME STEP FOR IONS:                                       5.0000
 CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION:   1.0000E-05
 WAVEFUNCTION OPTIMIZATION BY STEEPEST DESCENT
           USING PRECONDITIONED MASSES
 THRESHOLD FOR THE WF-HESSIAN IS                           0.5000
 FULL ELECTRONIC GRADIENT IS USED
 CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION:     5.000000E-04
 GEOMETRY OPTIMIZATION BY STEEPEST DESCENT
 EMPIRICAL INITIAL HESSIAN (DISCO PARAMETRISATION)
 SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
    NUMBER OF SPLINE POINTS:                                 5000

 EXCHANGE CORRELATION FUNCTIONALS
    LDA EXCHANGE:                                            NONE
    LDA XC THROUGH PADE APPROXIMATION
    S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996)
    GRADIENT CORRECTED FUNCTIONAL
    DENSITY THRESHOLD:                                1.00000E-08
    EXCHANGE ENERGY
       [PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)]
    CORRELATION ENERGY
       [PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)]

 ***     DETSP| PROGSIZE DATA=   1.30 MByte  /  STACK=   0.05 MByte

 >>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<<


 ***************************** ATOMS ****************************
 NR   TYPE        X(bohr)        Y(bohr)        Z(bohr)     MBL
    1      C      16.628616      17.354273      12.759144       3
    2      C      18.000313      15.590718      11.181753       3
    3      C      17.186293      15.118298       8.710661       3
    4      C      14.973456      16.393096       7.732633       3
    5      C      13.647537      18.098162       9.258063       3
    6      C      14.489076      18.586843      11.813821       3
    7      C      16.626441      16.379318      15.314072       3
    8      C      17.996991      14.012792      15.315724       3
 9      C      18.845215      13.525359      12.762048       3
   10      C      18.848636      11.055076      11.819109       3
   11      C      17.190167      12.563683       7.734923       3
   12      C      13.609832      14.626232       6.152476       3
   13      C      10.965549      14.623636       6.149285       3
   14      C       9.595061      16.387342       7.726679       3
   15      C      10.913395      18.095365       9.255087       3
   16      C      10.065444      18.581920      11.809103       3
   17      C      12.275228      18.886799      13.390526       3
   18      C      12.273376      17.944574      15.861382       3
   19      C      14.485844      16.669518      16.839529       3
   20      C      17.179962      12.013565      16.841539       3
   21      C      14.965702      12.312913      18.417817       3
   22      C      13.641443      14.601694      18.416811       3
   23      C      10.906779      14.598745      18.413905       3
   24      C      10.061553      16.664797      16.834682       3
   25      C       7.924668      16.370314      15.304822       3
   26      C       7.926386      17.344974      12.749975       3
   27      C       6.562388      15.578465      11.169769       3
   28      C       7.383330      15.107892       8.700759       3
   29      C      14.979832      12.259611       6.153888       3
   30      C       7.939045       8.187507       9.252481       3
   31      C      10.079908       7.898464       7.727612       3
   32      C      12.292555       6.623364       8.705182       3
   33      C      12.290897       5.679336      11.175205       3
   34      C      10.076796       5.977956      12.752014       3
   35      C       6.566469       8.974837      13.384992       3
   36      C       5.721408      11.040869      11.805240       3
   37      C       6.569576      10.554041       9.251194       3
   38      C       7.386098      12.553298       7.725048       3
   39      C       9.600338      12.254447       6.148633       3
   40      C      10.924731       9.966091       6.150097       3
   41      C      14.504575       7.903149       7.732452       3
   42      C      16.641555       8.196988       9.262245       3
   43      C      16.640406       7.220772      11.816692       3
   44      C      14.501023       5.983106      12.756651       3
   45      C      13.653174       6.469894      15.310459       3
   46      C      10.918665       6.466783      15.307654       3
   47      C       9.593431       8.172888      16.832932       3
   48      C       7.380595       9.448115      15.855805       3
   49      C       5.717850      13.511137      12.748221       3
   50      C       6.559768      14.000512      15.303582       3
   51      C       7.377447      12.002851      16.831172       3
   52      C       9.587565      12.307091      18.412006       3
  53      C      10.956843       9.940081      18.413179       3
   54      C      13.600963       9.943153      18.415966       3
   55      C      14.971659       8.178465      16.838969       3
   56      C      17.183534       9.458338      15.866299       3
   57      C      18.004576       8.987203      13.397278       3
   58      C      13.659134       9.969048       6.153398       3
   59      C      18.007071      10.566258       9.263407       3
   60      C       7.936965       7.211120      11.807086       3
 ****************************************************************

 NUMBER OF STATES:                                            120
 NUMBER OF ELECTRONS:                                   240.00000
 CHARGE:                                                  0.00000
 ELECTRON TEMPERATURE(KELVIN):                            0.00000
 OCCUPATION
  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0
  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0
  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0
  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0
  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0
  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0
  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0
  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0
  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0
  2.0  2.0  2.0

    ============================================================
    |    Pseudopotential Report     Sat Nov 21 13:36:12 1998   |
    |                   Martins-Trouiller Type                 |
    ------------------------------------------------------------
    |  Atomic Symbol                   :   C                   |
    |  Atomic Number                   :   6                   |
    |  Valence Charge                  :   4                   |
    |  Number of valence states        :   2                   |
    |  Exchange-Correlation Functional :                       |
    |     Slater exchange :   .6667                            |
    |     LDA correlation : Ceperley-Alder                     |
    |     Exchange GC     : Perdew-Burke-Ernzerhof             |
    |     Correlation GC  : Perdew-Burke-Ernzerhof             |
    |      n     l        Rc        occ       energy           |
    |      2     S     1.200     2.0000      -.50506           |
    |      2     P     1.200      .6667      -.19451           |
    |  Radial Functions Stored on Logarithmic Grids            |
    ============================================================
 ****************************************************************
 *   ATOM       MASS   RAGGIO NLCC              PSEUDOPOTENTIAL *
 *      C    12.0112   1.2000   NO    KLEINMAN      S  NONLOCAL *
 *                                                  P     LOCAL *
 ****************************************************************


 PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
  NCPU     NGW     NHG  PLANES  GXRAYS  HXRAYS ORBITALS Z-PLANES
     0    1155    9167       2      54     210       2       1
     1    1153    9167       2      54     210       2       1
     2    1153    9165       3      54     210       2       1
     3    1153    9163       2      54     210       1       1
     4    1153    9161       2      54     210       2       1
     5    1155    9163       2      54     210       2       1
     6    1155    9161       3      54     210       2       1
     7    1155    9157       2      54     210       2       1
     8    1155    9157       2      54     210       2       1
     9    1155    9165       2      54     210       2       1
    10    1155    9161       3      54     210       2       1
    11    1153    9159       2      54     210       1       1
    12    1153    9161       2      54     210       2       1
    13    1153    9167       2      54     210       2       1
    14    1151    9167       3      54     210       2       1
    15    1151    9161       2      54     210       2       1
    16    1149    9157       2      54     210       2       1
    17    1149    9171       2      54     210       2       1
    18    1149    9163       3      54     210       2       1
    19    1146    9165       2      52     210       1       1
    20    1146    9163       2      52     210       2       1
    21    1146    9165       2      52     210       2       1
    22    1148    9163       3      52     210       2       1
    23    1148    9161       2      52     210       2       1
    24    1148    9163       2      52     210       2       1
    25    1148    9163       2      52     210       2       1
    26    1148    9114       3      51     209       2       1
    27    1146    9165       2      52     210       1       1
    28    1146    9163       2      52     210       2       1
    29    1146    9171       2      52     210       2       1
    30    1144    9171       3      52     210       2       1
    31    1144    9167       2      52     210       2       1
    32    1144    9163       2      52     210       2       1
 34    1144    9163       3      52     210       2       1
    35    1144    9169       2      52     210       1       1
    36    1146    9163       2      52     210       2       1
    37    1146    9167       2      52     210       2       1
    38    1146    9165       3      52     210       2       1
    39    1146    9171       2      52     210       2       1
    40    1146    9167       2      52     210       2       1
    41    1146    9169       2      52     210       2       1
    42    1146    9171       3      52     210       2       1
    43    1146    9169       2      52     210       1       1
    44    1146    9177       2      52     210       2       1
    45    1148    9169       2      52     210       2       1
    46    1148    9175       3      52     210       2       1
    47    1148    9169       2      52     210       2       1
    48    1148    9175       2      52     210       2       1
    49    1148    9173       2      52     210       2       1
    50    1148    9173       3      52     210       2       1
    51    1144    9173       2      52     210       1       1
    52    1144    9169       2      52     210       2       1
    53    1144    9169       2      52     210       2       1
    54    1144    9167       3      52     210       2       1
    55    1144    9165       2      52     210       2       1
    56    1148    9167       2      52     210       2       1
    57    1148    9174       2      52     212       2       1
    58    1146    9174       3      52     212       2       1
    59    1146    9170       2      52     212       1       1
    60    1146    9164       2      52     212       2       1
    61    1148    9168       2      52     212       2       1
    62    1146    9164       3      52     212       2       1
    63    1146    9168       2      52     212       2       1
                G=0 COMPONENT ON PROCESSOR :    26
 PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA

 ***    LOADPA| PROGSIZE DATA=   2.36 MByte  /  STACK=   0.08 MByte
 ***     RGGEN| PROGSIZE DATA=   2.56 MByte  /  STACK=   0.08 MByte

 ************************** SUPERCELL ***************************
 THIS IS AN ISOLATED SYSTEM CALCULATION
 POISSON EQUATION SOLVER  :                   TUCKERMAN & MARTYNA
 SHORT RANGE POTENTIAL LENGTH * BOX LENGTH                  7.000
 SYMMETRY:                                           SIMPLE CUBIC
 LATTICE CONSTANT(a.u.):                                 24.56644
 CELL DIMENSION:  24.5664  1.0000  1.0000  0.0000  0.0000  0.0000
 VOLUME(OMEGA IN BOHR^3):                             14826.08768
 LATTICE VECTOR A1(BOHR):           24.5664     0.0000     0.0000
 LATTICE VECTOR A2(BOHR):            0.0000    24.5664     0.0000
 LATTICE VECTOR A3(BOHR):            0.0000     0.0000    24.5664
 RECIP. LAT. VEC. B1(2Pi/BOHR):      0.0407     0.0000     0.0000
 RECIP. LAT. VEC. B2(2Pi/BOHR):      0.0000     0.0407     0.0000
 RECIP. LAT. VEC. B3(2Pi/BOHR):      0.0000     0.0000     0.0407
 REAL SPACE MESH:                   144          144          144
 WAVEFUNCTION CUTOFF(RYDBERG):                           70.00000
 DENSITY CUTOFF(RYDBERG):          (DUAL= 4.00)         280.00000
 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF:             73483
 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF:                 586592
 NUMBER OF PLANE WAVES FOR BROYDEN MIXING:                   9167
 ****************************************************************

 ***  RINFORCE| PROGSIZE DATA=   3.05 MByte  /  STACK=   0.08 MByte
 ***    FFTPRP| PROGSIZE DATA=   4.98 MByte  /  STACK=   0.08 MByte
 ***   CLUSTER| PROGSIZE DATA=   6.02 MByte  /  STACK=   0.08 MByte

 GENERATE ATOMIC BASIS SET
      C        SLATER ORBITALS
        2S        ALPHA=   1.6083      OCCUPATION= 2.00
        2P        ALPHA=   1.5679      OCCUPATION= 2.00


 INITIALIZATION TIME:                               33.73 SECONDS

 ***    GMOPTS| PROGSIZE DATA=   6.83 MByte  /  STACK=   0.08 MByte

 RESTART INFORMATION READ ON FILE                     ./RESTART.1
 ***     PHFAC| PROGSIZE DATA=  11.48 MByte  /  STACK=   0.08 MByte

 ****************************************************************
 *                      ATOMIC COORDINATES                      *
 ****************************************************************
...

 CPU TIME FOR INITIALIZATION                       479.36 SECONDS


 ================================================================
 =                  GEOMETRY OPTIMIZATION                       =
 ================================================================
 NFI      GEMAX       CNORM           ETOT        DETOT      TCPU
 EWALD SUM IN REAL SPACE OVER  1* 1* 1 CELLS

 TOTAL INTEGRATED ELECTRONIC DENSITY
    IN G-SPACE =                                       240.000000
    IN R-SPACE =                                       240.000000

 (K+E1+L+N+X)           TOTAL ENERGY =         -340.98501858 A.U.
 (K)                  KINETIC ENERGY =          253.08865827 A.U.
 (E1=A-S+R)     ELECTROSTATIC ENERGY =         -303.81055666 A.U.
 (S)                           ESELF =          319.15382432 A.U.
 (R)                             ESR =           13.05648116 A.U.
 (L)    LOCAL PSEUDOPOTENTIAL ENERGY =         -220.95428410 A.U.
 (N)      N-L PSEUDOPOTENTIAL ENERGY =           35.37487334 A.U.
 (X)     EXCHANGE-CORRELATION ENERGY =         -104.68370943 A.U.
          GRADIENT CORRECTION ENERGY =           -1.02568508 A.U.

 NFI    GNMAX    GEMAX          ETOT         DETOT      TCPU
   1 0.004544 0.000010    -340.98502      0.000000     52.87
   2 0.004445 0.000009    -340.98502     -0.000001     53.59
   3 0.004355 0.000009    -340.98502     -0.000001     54.00
   4 0.004271 0.000009    -340.98502     -0.000001     54.31
   5 0.004195 0.000009    -340.98502     -0.000001     53.03
   6 0.004125 0.000010    -340.98503     -0.000001     53.65
   7 0.004062 0.000010    -340.98503     -0.000001     54.02
   8 0.004003 0.000011    -340.98503     -0.000001     50.24
   9 0.003948 0.000012    -340.98503     -0.000001     53.38
  10 0.003898 0.000013    -340.98503     -0.000001     53.77
  11 0.003851 0.000014    -340.98503     -0.000001     54.11
  12 0.003808 0.000015    -340.98503     -0.000001     38.29
  13 0.003768 0.000016    -340.98503     -0.000001     50.73
  14 0.003734 0.000017    -340.98503     -0.000001     54.59
  15 0.003702 0.000017    -340.98504     -0.000001     51.95
  16 0.003672 0.000018    -340.98504     -0.000001     53.62
  17 0.003644 0.000018    -340.98504     -0.000001     53.41
  18 0.003618 0.000019    -340.98504     -0.000001     54.32
:
19 0.003594 0.000019    -340.98504     -0.000001     57.00
  20 0.003571 0.000020    -340.98504     -0.000001     49.39
  21 0.003550 0.000020    -340.98504     -0.000001     54.23
  22 0.003531 0.000021    -340.98504     -0.000001     53.62
  23 0.003512 0.000021    -340.98504     -0.000001     54.13
  24 0.003495 0.000021    -340.98505     -0.000001     53.33
  25 0.003479 0.000021    -340.98505     -0.000001     54.59
  26 0.003463 0.000022    -340.98505     -0.000001     55.11
  27 0.003449 0.000022    -340.98505     -0.000001     52.61
  28 0.003436 0.000022    -340.98505     -0.000001     55.30
  29 0.003423 0.000022    -340.98505     -0.000001     52.19
  30 0.003411 0.000022    -340.98505     -0.000001     52.48
  31 0.003400 0.000023    -340.98505     -0.000001     54.07
  32 0.003389 0.000023    -340.98505     -0.000001     51.60
  33 0.003379 0.000023    -340.98505     -0.000001     51.43
  34 0.003369 0.000023    -340.98506     -0.000001     52.29
  35 0.003360 0.000023    -340.98506     -0.000001     51.07
  36 0.003351 0.000023    -340.98506     -0.000001     52.80
  37 0.003343 0.000023    -340.98506     -0.000001     52.37
  38 0.003335 0.000023    -340.98506     -0.000001     50.79
  39 0.003328 0.000023    -340.98506     -0.000001     51.62
  40 0.003321 0.000023    -340.98506     -0.000001     54.31
  41 0.003314 0.000024    -340.98506     -0.000001     53.58
  42 0.003307 0.000024    -340.98506     -0.000001     51.96
  43 0.003301 0.000024    -340.98506     -0.000001     52.37
  44 0.003295 0.000024    -340.98507     -0.000001     49.45
  45 0.003289 0.000024    -340.98507     -0.000001     50.26
  46 0.003284 0.000024    -340.98507     -0.000001     52.03
  47 0.003279 0.000024    -340.98507     -0.000001     53.27
  48 0.003274 0.000024    -340.98507     -0.000001     54.13
  49 0.003269 0.000024    -340.98507     -0.000001     53.32
  50 0.003264 0.000024    -340.98507     -0.000001     51.68
  51 0.003260 0.000024    -340.98507     -0.000001     52.33
  52 0.003255 0.000024    -340.98507     -0.000001     53.68
  53 0.003251 0.000024    -340.98507     -0.000001     54.34
  54 0.003247 0.000024    -340.98508     -0.000001     52.26
  55 0.003243 0.000024    -340.98508     -0.000001     55.39
  56 0.003239 0.000024    -340.98508     -0.000001     51.30
  57 0.003236 0.000024    -340.98508     -0.000001     53.05
  58 0.003232 0.000024    -340.98508     -0.000001     53.44
  59 0.003229 0.000024    -340.98508     -0.000001     50.65
  60 0.003225 0.000024    -340.98508     -0.000001     53.76
  61 0.003222 0.000024    -340.98508     -0.000001     55.64
  62 0.003219 0.000024    -340.98508     -0.000001     51.13
...
 266 0.002883 0.000021    -340.98526     -0.000001     56.33
 267 0.002882 0.000021    -340.98526     -0.000001     53.74
 268 0.002881 0.000021    -340.98526     -0.000001     52.45
 269 0.002879 0.000021    -340.98526     -0.000001     52.32
 270 0.002878 0.000021    -340.98526     -0.000001     52.79
 271 0.002877 0.000021    -340.98526     -0.000001     53.31
 272 0.002875 0.000021    -340.98526     -0.000001     53.98
 273 0.002874 0.000021    -340.98527     -0.000001     56.11
 274 0.002873 0.000021    -340.98527     -0.000001     55.83
 275 0.002871 0.000021    -340.98527     -0.000001     54.63
 276 0.002870 0.000021    -340.98527     -0.000001     53.78
 277 0.002869 0.000021    -340.98527     -0.000001     53.58
 278 0.002867 0.000021    -340.98527     -0.000001     53.45
 279 0.002866 0.000021    -340.98527     -0.000001     55.07
 280 0.002865 0.000021    -340.98527     -0.000001     55.44
 281 0.002864 0.000021    -340.98527     -0.000001     41.30
 282 0.002862 0.000021    -340.98527     -0.000001     54.69
 283 0.002861 0.000021    -340.98527     -0.000001     53.67
 284 0.002860 0.000021    -340.98527     -0.000001     51.83
 285 0.002858 0.000021    -340.98527     -0.000001     52.56
 ****************************************************************
 *                                                              *
 *            JOB LIMIT TIME EXCEEDED FOR A NEW LOOP            *
 *                                                              *
 ****************************************************************
 * THE JOB TIME LIMIT IS:                         0.000 SECONDS *
 * THE TIME OF THE LAST LOOP IS:          ************* SECONDS *
 * THE REMAINING JOB TIME IS:             ************* SECONDS *
 *      THE COMMAND WAS ISSUED AT Fri Dec  5 19:01:18 2003      *
 *                                                              *
 ****************************************************************
 ****************************************************************
 *                                                              *
 *            JOB LIMIT TIME EXCEEDED FOR A NEW LOOP            *
 *                                                              *
 ****************************************************************
 * THE JOB TIME LIMIT IS:                         0.000 SECONDS *
 * THE TIME OF THE LAST LOOP IS:          ************* SECONDS *
 * THE REMAINING JOB TIME IS:             ************* SECONDS *
 *      THE COMMAND WAS ISSUED AT Fri Dec  5 19:01:19 2003      *
 *                                                              *
 ****************************************************************
 ================================================================
 =              END OF GEOMETRY OPTIMIZATION                    =
 ================================================================



 RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1

 ****************************************************************
 *                                                              *
 *                        FINAL RESULTS                         *
 *                                                              *
 ****************************************************************

   ATOM          COORDINATES            GRADIENTS (-FORCES)
   1  C 16.6284 17.3553 12.7589   0.302E-03 -0.283E-02  0.586E-03
   2  C 18.0007 15.5909 11.1809  -0.123E-02 -0.662E-03  0.236E-02
   3  C 17.1871 15.1186  8.7112  -0.239E-02 -0.716E-03 -0.127E-02
   4  C 14.9732 16.3941  7.7326   0.641E-03 -0.263E-02  0.179E-03
 5  C 13.6482 18.0982  9.2573  -0.169E-02 -0.380E-03  0.215E-02
   6  C 14.4900 18.5871 11.8141  -0.262E-02 -0.923E-03 -0.804E-03
   7  C 16.6262 16.3798 15.3148   0.680E-03 -0.133E-02 -0.187E-02
   8  C 17.9974 14.0122 15.3166  -0.130E-02  0.146E-02 -0.230E-02
   9  C 18.8459 13.5247 12.7618  -0.198E-02  0.171E-02  0.614E-03
  10  C 18.8493 11.0557 11.8193  -0.197E-02 -0.165E-02 -0.585E-03
  11  C 17.1911 12.5631  7.7349  -0.261E-02  0.156E-02  0.282E-03
  12  C 13.6091 14.6265  6.1518   0.184E-02 -0.687E-03  0.200E-02
  13  C 10.9663 14.6239  6.1486  -0.184E-02 -0.692E-03  0.194E-02
  14  C  9.5953 16.3883  7.7267  -0.569E-03 -0.268E-02  0.117E-03
  15  C 10.9128 18.0954  9.2543   0.161E-02 -0.374E-03  0.213E-02
  16  C 10.0645 18.5822 11.8094   0.265E-02 -0.932E-03 -0.830E-03
  17  C 12.2752 18.8871 13.3915   0.893E-05 -0.110E-02 -0.258E-02
  18  C 12.2734 17.9456 15.8609   0.130E-04 -0.276E-02  0.119E-02
  19  C 14.4867 16.6699 16.8395  -0.245E-02 -0.119E-02  0.882E-04
  20  C 17.1809 12.0141 16.8416  -0.261E-02 -0.148E-02 -0.355E-03
  21  C 14.9656 12.3136 18.4185   0.331E-03 -0.181E-02 -0.187E-02
  22  C 13.6420 14.6012 18.4175  -0.152E-02  0.130E-02 -0.204E-02
  23  C 10.9062 14.5982 18.4146   0.147E-02  0.129E-02 -0.203E-02
  24  C 10.0607 16.6652 16.8346   0.244E-02 -0.119E-02  0.689E-04
  25  C  7.9250 16.3708 15.3055  -0.709E-03 -0.130E-02 -0.191E-02
  26  C  7.9266 17.3460 12.7497  -0.299E-03 -0.286E-02  0.591E-03
  27  C  6.5620 15.5787 11.1689   0.128E-02 -0.614E-03  0.239E-02
  28  C  7.3824 15.1081  8.7013   0.250E-02 -0.664E-03 -0.124E-02
  29  C 14.9796 12.2589  6.1532   0.432E-03  0.183E-02  0.187E-02
  30  C  7.9394  8.1870  9.2518  -0.763E-03  0.140E-02  0.186E-02
  31  C 10.0790  7.8980  7.7276   0.233E-02  0.125E-02 -0.606E-06
  32  C 12.2926  6.6224  8.7057  -0.329E-04  0.284E-02 -0.122E-02
  33  C 12.2909  5.6790 11.1742  -0.134E-04  0.113E-02  0.255E-02
  34  C 10.0758  5.9777 12.7517   0.262E-02  0.832E-03  0.800E-03
  35  C  6.5660  8.9747 13.3859   0.133E-02  0.547E-03 -0.232E-02
  36  C  5.7207 11.0415 11.8055   0.197E-02 -0.170E-02 -0.541E-03
  37  C  6.5691 10.5546  9.2504   0.141E-02 -0.149E-02  0.224E-02
  38  C  7.3852 12.5527  7.7250   0.258E-02  0.151E-02  0.335E-03
  39  C  9.6005 12.2537  6.1480  -0.341E-03  0.190E-02  0.194E-02
  40  C 10.9242  9.9666  6.1494   0.155E-02 -0.123E-02  0.201E-02
  41  C 14.5055  7.9027  7.7325  -0.240E-02  0.124E-02 -0.735E-04
  42  C 16.6413  8.1965  9.2615   0.702E-03  0.137E-02  0.192E-02
  43  C 16.6402  7.2198 11.8169   0.331E-03  0.280E-02 -0.560E-03
  44  C 14.5020  5.9829 12.7563  -0.268E-02  0.834E-03  0.804E-03
  45  C 13.6538  6.4698 15.3113  -0.160E-02  0.301E-03 -0.224E-02
  46  C 10.9181  6.4667 15.3085   0.165E-02  0.282E-03 -0.221E-02
  47  C  9.5937  8.1719 16.8330  -0.627E-03  0.260E-02 -0.238E-03
  48  C  7.3798  9.4478 15.8553   0.235E-02  0.794E-03  0.131E-02
 49  C  5.7172 13.5105 12.7480   0.193E-02  0.166E-02  0.650E-03
  50  C  6.5593 14.0000 15.3044   0.137E-02  0.143E-02 -0.227E-02
  51  C  7.3765 12.0034 16.8312   0.268E-02 -0.158E-02 -0.313E-03
  52  C  9.5877 12.3078 18.4127  -0.338E-03 -0.184E-02 -0.189E-02
  53  C 10.9576  9.9399 18.4139  -0.193E-02  0.660E-03 -0.198E-02
  54  C 13.6003  9.9429 18.4166   0.185E-02  0.737E-03 -0.197E-02
  55  C 14.9714  8.1775 16.8390   0.656E-03  0.258E-02 -0.191E-03
  56  C 17.1844  9.4581 15.8658  -0.246E-02  0.674E-03  0.133E-02
  57  C 18.0050  8.9870 13.3982  -0.124E-02  0.571E-03 -0.236E-02
  58  C 13.6597  9.9695  6.1527  -0.158E-02 -0.120E-02  0.207E-02
  59  C 18.0075 10.5668  9.2626  -0.136E-02 -0.142E-02  0.226E-02
  60  C  7.9372  7.2101 11.8073  -0.374E-03  0.281E-02 -0.608E-03

 ****************************************************************


 ELECTRONIC GRADIENT:
    MAX. COMPONENT =    2.06283E-05         NORM =    1.70683E-06
 NUCLEAR GRADIENT:
    MAX. COMPONENT =    2.85707E-03         NORM =    1.61614E-03


 TOTAL INTEGRATED ELECTRONIC DENSITY
    IN G-SPACE =                                       240.000000
    IN R-SPACE =                                       240.000000

 (K+E1+L+N+X)           TOTAL ENERGY =         -340.98527481 A.U.
 (K)                  KINETIC ENERGY =          253.06641436 A.U.
 (E1=A-S+R)     ELECTROSTATIC ENERGY =         -303.81544309 A.U.
 (S)                           ESELF =          319.15382432 A.U.
 (R)                             ESR =           13.05081528 A.U.
 (L)    LOCAL PSEUDOPOTENTIAL ENERGY =         -220.93215376 A.U.
 (N)      N-L PSEUDOPOTENTIAL ENERGY =           35.37422131 A.U.
 (X)     EXCHANGE-CORRELATION ENERGY =         -104.67831363 A.U.
          GRADIENT CORRECTION ENERGY =           -1.02571867 A.U.

 ****************************************************************


 ================================================================
                      BIG MEMORY ALLOCATIONS
 EIGRB            1100040                SCR               333909
 SCR               333909                C2                277208
 C0                277208                CA                147066
:
 ICMP              147066                ICMP              147066
 CA                146966                EIGR              138600
 ----------------------------------------------------------------
 [PEAK NUMBER   92]      PEAK MEMORY      3301093 =   26.4 MBytes
 ================================================================


 ****************************************************************
 *                                                              *
 *                            TIMING                            *
 *                                                              *
 ****************************************************************
 SUBROUTINE            CALLS         CPU TIME        ELAPSED TIME
     FFTCOM            54055         11898.77            11990.84
     GLOSUM             2861          1280.07             1723.92
   S_INVFFT            34320           655.47              634.36
    R_WFNIO                1           477.21              672.06
    S_FWFFT            17160           355.21              336.81
     SUMFNL              286           170.95              223.56
    FFT-G/S           108110           156.79               76.21
       VPSI              286           141.74              331.05
     RHOOFR              286           123.76              174.34
 ----------------------------------------------------------------
 TOTAL TIME                          15259.97            16163.15
 ****************************************************************

       CPU TIME :    4 HOURS 23 MINUTES 19.20 SECONDS
   ELAPSED TIME :    4 HOURS 40 MINUTES 50.93 SECONDS

 PROGRAM CPMD ENDED AT:   Fri Dec  5 19:02:26 2003
 ****************************************************************
 *                                                              *
 *            JOB LIMIT TIME EXCEEDED FOR A NEW LOOP            *
 *                                                              *
 ****************************************************************
 * THE JOB TIME LIMIT IS:                         0.000 SECONDS *
 * THE TIME OF THE LAST LOOP IS:          ************* SECONDS *
 * THE REMAINING JOB TIME IS:               6308553.305 SECONDS *
 *      THE COMMAND WAS ISSUED AT Fri Dec  5 19:02:26 2003      *
 *                                                              *
 ****************************************************************
 ****************************************************************
 *                                                              *
 *             CPMD RECEIVED THE SOFT EXIT REQUEST              *
*      THE COMMAND WAS ISSUED AT Fri Dec  5 19:02:26 2003      *
 *                                                              *
 ****************************************************************

 ================================================================
 = COMMUNICATION TASK  AVERAGE MESSAGE LENGTH  NUMBER OF CALLS  =
 = SEND/RECEIVE               11481. BYTES              30240.  =
 = BROADCAST                   2139. BYTES               1121.  =
 = GLOBAL SUMMATION           28830. BYTES               4583.  =
 = GLOBAL MULTIPLICATION          0. BYTES                  1.  =
 = ALL TO ALL COMM           189010. BYTES              54055.  =
 =                             PERFORMANCE          TOTAL TIME  =
 = SEND/RECEIVE                3.452  MB/S         100.580 SEC  =
 = BROADCAST                   0.022  MB/S         107.470 SEC  =
 = GLOBAL SUMMATION            0.517  MB/S        1532.080 SEC  =
 = GLOBAL MULTIPLICATION       0.000  MB/S           0.001 SEC  =
 = ALL TO ALL COMM             0.859  MB/S       11896.570 SEC  =
 = SYNCHRONISATION                                 435.570 SEC  =
 ================================================================



From dkutlan at freemail.hu  Fri Dec 12 08:26:14 2003
From: dkutlan at freemail.hu (=?ISO-8859-2?Q?Kutl=E1n_Diana?=)
Date: Fri, 12 Dec 2003 08:26:14 +0100 (CET)
Subject: [CPMD-list] Re: Troubleshooting with installation
In-Reply-To: <Pine.LNX.4.53.0311281817220.21821@pcihpc02.unizh.ch>
Message-ID: <freemail.20031112082614.21678@fm5.freemail.hu>

Dear  Ari P Seitsonen !

Thank you for your kind answer. I downloaded the blas program, 
but this tar file (blas_irix64-n32.tgz) contains only a blas_irix64-n32.a 
file instead of libblas.so file, which you mentioned before.
I'm asking your help, becouse I lag behind in my post doc course. I'd 
like to say, that I'm a synthetic chemist with a interest in the field of 
theoretical chemistry,  therefore I'm not an expert in unix (irix), but I 
used it before.


Regards


Ari P Seitsonen <Ari.P.Seitsonen at PCI.unizh.ch> ?rta:

> 
> Dear Diana,
> 
>   The problem is related to the BLAS library; on the SGI origin, in which
> I have an account, it is located in the standard path:
> 
> # mymachine (~) : find /usr/lib* -name '*blas*' -print
> # /usr/lib/images/blast.icon
> # /usr/lib/filetype/system/iconlib/blast.fti
> # /usr/lib/desktop/iconcatalog/pages/C/Demos/blast
> # /usr/lib/libblas.so
> # /usr/lib/libblas_mp.so
> # /usr/lib32/mips3/libblas.so
> # /usr/lib32/mips3/libblas_mp.so
> # /usr/lib32/mips4/r8000/libblas.so
> # /usr/lib32/mips4/r8000/libblas_mp.so
> # /usr/lib32/mips4/libblas_mp.so
> # /usr/lib32/mips4/libblas.so
> # /usr/lib32/libblas.so
> # /usr/lib32/libblas_mp.so
> # /usr/lib64/mips3/libblas.so
> # /usr/lib64/mips3/libblas_mp.so
> # /usr/lib64/mips4/r8000/libblas_mp.so
> # /usr/lib64/mips4/r8000/libblas.so
> # /usr/lib64/mips4/libblas.so
> # /usr/lib64/mips4/libblas_mp.so
> # /usr/lib64/libblas.so
> # /usr/lib64/libblas_mp.so
> 
> If your system doesn't have blas installed you can easily compile it
> yourself (the source is available under http://www.netlib.org/).
> 
>     Saluti da Zurigo,
> 
>        apsi
> 
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
=*=-=*=-=*=-=*=-=*=-
>  Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
>  Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35
>  Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich 
(UniZh)
>  Indirizzo: Winterthurerstra?e 190, CH-8057 Z?rich
>  Address:   Schweiz / Svizzera / Suisse / Svizra / Switzerland
> 
> On Tue, 4 Nov 2003, [ISO-8859-2] Kutl?n Diana wrote:
> 
> >
> > >
> > > Dear CPMD group!
> > >
> > > I got the license of CPMD program (two weeks before) and I tried 
to
> > > install this to the SGI R12000 computer, but during the 
translation a
> > > problem occurred. I followed the instruction in manual:
> > >
> > > - at first I extracted the tar file (cpmdv37_2.tar) with tar
> > >
> > > - secondly I made the Makefile: configure SGI-ORIGIN (and SGI-
> > ORIGIN-
> > > MPI) > Makefile
> > >
> > > - thirdly: make -f Makefile
> > >
> > > During the translation a problem occurred, but I did not 
understand
> > it. I
> > > supposed, that some files are missing.
> > >
> > > I listed all the *.o, *.f and *.c file and I compared these files. I am 
not
> > > an
> > > expert but I recognized that two .c files (fdate.c and timef.c) has 
not
> > > got
> > > a pair among the *.o files, namely this two C++ file have not got
> > > equivalent object files. Moreover the fdata.c file proved to be an
> > empty
> > > file and the timef.c contains only comments.
> > >
> > > Is it possible, that the SGI-ORIGIN platform name is wrong for the
> > SGI
> > > OKTANE?
> > > or can you send me the correct fdate.c and timef.c file?
> > >
> > > In order to illustrate the problem I copy here the end of my 
make.log
> > > file, which is the output file containing the errors.
> > >
> > > Please help me, because I cannot use this program at this time.
> > >
> > > On the other hand I'd like to ask you, if it is possible, please send 
me
> > > some examples about the input file, because some parts of the
> > manual
> > > is not so clear for me and I hope that your examples can clarify 
every
> > > details.
> > >
> > > Regards
> > >
> > > Zoltan Mucsi
> > >
> > >
> > >
> > > kdp_stress_kin.o kdpoints.o  rhoofr_kdp.o  mm_detsp.o mm_init.o
> > > mm_dim.o mm_qmmm_forcedr.o  mm_mdmain.o mm_coninp.o
> > > mm_cpmd_add_MM_forces_f77.o mm_cpmd_esp_charges_f77.o
> > > mm_cpmd_ext_pot_f77.o vdwin.o vdw.o  sysdepend.o 
shmemory.o -
> > > lcomplib.sgimath -lblas -lmpi
> > > *** Error code 2 (bu21)
> > >
> > > ld64: FATAL   9  : I/O error (-lblas): No such file or directory
> > > *** Error code 2 (bu21)
> >
> > _______________________________________________
> > CPMD-list mailing list
> > CPMD-list at cpmd.org
> > http://www.cpmd.org/mailman/listinfo/cpmd-list
> >
> 
> 
> 






From proffess at yandex.ru  Fri Dec 12 14:57:09 2003
From: proffess at yandex.ru (Sergei Lisenkov)
Date: Fri, 12 Dec 2003 16:57:09 +0300 (MSK)
Subject: [CPMD-list] MAXIT
Message-ID: <3FD9C935.000009.09824@camay.yandex.ru>

Dear CPMD users,

I have met an error in MD run. From manual I don't know how to solve it:

....
(K+E1+L+N+X)           TOTAL ENERGY =         -305.18262043 A.U.
 (K)                  KINETIC ENERGY =          307.83507678 A.U.
 (E1=A-S+R)     ELECTROSTATIC ENERGY =         -303.98985038 A.U.
 (S)                           ESELF =          319.15382432 A.U.
 (R)                             ESR =           13.10960226 A.U.
 (L)    LOCAL PSEUDOPOTENTIAL ENERGY =         -242.09751838 A.U.
 (N)      N-L PSEUDOPOTENTIAL ENERGY =           38.65432287 A.U.
 (X)     EXCHANGE-CORRELATION ENERGY =         -105.58465132 A.U.
          GRADIENT CORRECTION ENERGY =           -1.09383941 A.U.

       NFI    EKINC   TEMPP           EKS      ECLASSIC          EHAM     DIS    TCPU
         1343.03311 23665.6    -305.18262    -298.66287      44.37024   0.002   26.09
 FILE ./TRAJECTORY EXISTS, NEW DATA WILL BE APPENDED
 FILE ./TRAJEC.xyz EXISTS, NEW DATA WILL BE APPENDED
 FILE ./MOVIE EXISTS, NEW DATA WILL BE APPENDED
 RORTHO:DIFGAM= ???????????????????????  ITER =           31  >           30
        MAXIMUM NUMBER OF ITERATIONS EXCEEDED


 PROGRAM STOPS IN SUBROUTINE RORTOG|   [PROC=   0]

And another thing. This calculations was done with Troul.Martins pseudo. I tried also a Vanderbil potential, and I got:
(K+E1+L+N+X)           TOTAL ENERGY =          274.90586009 A.U.
 (K)                  KINETIC ENERGY =          222.98588130 A.U.
 (E1=A-S+R)     ELECTROSTATIC ENERGY =          173.95634078 A.U.
 (S)                           ESELF =          319.15382432 A.U.
 (R)                             ESR =           13.05706950 A.U.
 (L)    LOCAL PSEUDOPOTENTIAL ENERGY =          -77.79274991 A.U.
 (N)      N-L PSEUDOPOTENTIAL ENERGY =           23.86876994 A.U.
 (X)     EXCHANGE-CORRELATION ENERGY =          -68.11238202 A.U.
          GRADIENT CORRECTION ENERGY =           -0.22392827 A.U.

       NFI    EKINC   TEMPP           EKS      ECLASSIC          EHAM     DIS    TCPU
         1137.98105  1171.3     274.90586     275.22854     413.20959   0.000   27.45
 FILE ./TRAJECTORY EXISTS, NEW DATA WILL BE APPENDED
 FILE ./MOVIE EXISTS, NEW DATA WILL BE APPENDED
         2498.01012  3789.1    -164.32603    -163.28215     334.72797   0.000   27.33
         3449.64236  3870.6    -137.66681    -136.60049     313.04187   0.000   27.27
         4297.53068  5889.6      96.62376      98.24631     395.77698   0.000   27.38
         5400.23621  9141.1     -63.55281     -61.03448     339.20173   0.001   27.28
         6436.88253 11604.6      62.38252      65.57953     502.46206   0.002   27.35
         7487.16340 13737.2       8.22484      12.00937     499.17276   0.003   27.22
         8482.57376 14948.3       1.25990       5.37808     487.95184   0.004   27.60
         9437.18224 17654.0      54.20901      59.07260     496.25484   0.006   27.25
        10440.60420 21855.3      39.80961      45.83064     486.43484   0.008   27.31
        11457.87573 25703.0      18.48448      25.56552     483.44125   0.011   27.37
        12445.60822 29257.3      32.02978      40.09001     485.69823   0.015   27.42
        13433.76948 33646.8      44.99931      54.26884     488.03832   0.020   27.31
        14443.40019 38383.0      31.58492      42.15926     485.55944   0.026   27.33
...

You can see that process is disconverged. Why? 

Thanks,
Sergey


From Ari.P.Seitsonen at iki.fi  Fri Dec 12 15:38:21 2003
From: Ari.P.Seitsonen at iki.fi (Ari P Seitsonen)
Date: Fri, 12 Dec 2003 15:38:21 +0100
Subject: [CPMD-list] MAXIT
In-Reply-To: <3FD9C935.000009.09824@camay.yandex.ru>
References: <3FD9C935.000009.09824@camay.yandex.ru>
Message-ID: <3FD9D2DD.3090801@iki.fi>

Dear Sergei,

  Your simulation is diverging, it simply doesn't make sense to try to 
continue the run anyway! Maybe the timestep is too large, the fictitious 
mass too small, you didn't use "RESTART VELOCITIES", your system is 
metallic or something like that. How did the previous run end, was it an 
optimisation or already MD? Can you send the input file on the mailing list?

    Greetings,

         apsi

Sergei Lisenkov wrote:

>Dear CPMD users,
>
>I have met an error in MD run. From manual I don't know how to solve it:
>
>....
>(K+E1+L+N+X)           TOTAL ENERGY =         -305.18262043 A.U.
> (K)                  KINETIC ENERGY =          307.83507678 A.U.
> (E1=A-S+R)     ELECTROSTATIC ENERGY =         -303.98985038 A.U.
> (S)                           ESELF =          319.15382432 A.U.
> (R)                             ESR =           13.10960226 A.U.
> (L)    LOCAL PSEUDOPOTENTIAL ENERGY =         -242.09751838 A.U.
> (N)      N-L PSEUDOPOTENTIAL ENERGY =           38.65432287 A.U.
> (X)     EXCHANGE-CORRELATION ENERGY =         -105.58465132 A.U.
>          GRADIENT CORRECTION ENERGY =           -1.09383941 A.U.
>
>       NFI    EKINC   TEMPP           EKS      ECLASSIC          EHAM     DIS    TCPU
>         1343.03311 23665.6    -305.18262    -298.66287      44.37024   0.002   26.09
> FILE ./TRAJECTORY EXISTS, NEW DATA WILL BE APPENDED
> FILE ./TRAJEC.xyz EXISTS, NEW DATA WILL BE APPENDED
> FILE ./MOVIE EXISTS, NEW DATA WILL BE APPENDED
> RORTHO:DIFGAM= ???????????????????????  ITER =           31  >           30
>        MAXIMUM NUMBER OF ITERATIONS EXCEEDED
>
>
> PROGRAM STOPS IN SUBROUTINE RORTOG|   [PROC=   0]
>
>And another thing. This calculations was done with Troul.Martins pseudo. I tried also a Vanderbil potential, and I got:
>(K+E1+L+N+X)           TOTAL ENERGY =          274.90586009 A.U.
> (K)                  KINETIC ENERGY =          222.98588130 A.U.
> (E1=A-S+R)     ELECTROSTATIC ENERGY =          173.95634078 A.U.
> (S)                           ESELF =          319.15382432 A.U.
> (R)                             ESR =           13.05706950 A.U.
> (L)    LOCAL PSEUDOPOTENTIAL ENERGY =          -77.79274991 A.U.
> (N)      N-L PSEUDOPOTENTIAL ENERGY =           23.86876994 A.U.
> (X)     EXCHANGE-CORRELATION ENERGY =          -68.11238202 A.U.
>          GRADIENT CORRECTION ENERGY =           -0.22392827 A.U.
>
>       NFI    EKINC   TEMPP           EKS      ECLASSIC          EHAM     DIS    TCPU
>         1137.98105  1171.3     274.90586     275.22854     413.20959   0.000   27.45
> FILE ./TRAJECTORY EXISTS, NEW DATA WILL BE APPENDED
> FILE ./MOVIE EXISTS, NEW DATA WILL BE APPENDED
>         2498.01012  3789.1    -164.32603    -163.28215     334.72797   0.000   27.33
>         3449.64236  3870.6    -137.66681    -136.60049     313.04187   0.000   27.27
>         4297.53068  5889.6      96.62376      98.24631     395.77698   0.000   27.38
>         5400.23621  9141.1     -63.55281     -61.03448     339.20173   0.001   27.28
>         6436.88253 11604.6      62.38252      65.57953     502.46206   0.002   27.35
>         7487.16340 13737.2       8.22484      12.00937     499.17276   0.003   27.22
>         8482.57376 14948.3       1.25990       5.37808     487.95184   0.004   27.60
>         9437.18224 17654.0      54.20901      59.07260     496.25484   0.006   27.25
>        10440.60420 21855.3      39.80961      45.83064     486.43484   0.008   27.31
>        11457.87573 25703.0      18.48448      25.56552     483.44125   0.011   27.37
>        12445.60822 29257.3      32.02978      40.09001     485.69823   0.015   27.42
>        13433.76948 33646.8      44.99931      54.26884     488.03832   0.020   27.31
>        14443.40019 38383.0      31.58492      42.15926     485.55944   0.026   27.33
>...
>
>You can see that process is disconverged. Why? 
>
>Thanks,
>Sergey
>_______________________________________________
>CPMD-list mailing list
>CPMD-list at cpmd.org
>http://www.cpmd.org/mailman/listinfo/cpmd-list
>  
>




From proffess at yandex.ru  Fri Dec 12 16:06:31 2003
From: proffess at yandex.ru (Sergei Lisenkov)
Date: Fri, 12 Dec 2003 18:06:31 +0300 (MSK)
Subject: [CPMD-list] MAXIT
In-Reply-To: <3FD9D2DD.3090801@iki.fi>
References: <3FD9C935.000009.09824@camay.yandex.ru> <3FD9D2DD.3090801@iki.fi>
Message-ID: <3FD9D977.000008.12007@pantene.yandex.ru>

Dear Ari,

I have a two calculations: one with US pseudo and another with TM pseudo. My task is MD simulation of C60. I did the optimization of wavefunctions and next step is MD simulation. I send you my inputs with US pseudo.

Thanks for your help,
Sergey
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From WANGYI at engr.sc.edu  Tue Dec 16 01:24:31 2003
From: WANGYI at engr.sc.edu (WANG, YIXUAN )
Date: Mon, 15 Dec 2003 19:24:31 -0500
Subject: [CPMD-list] warring! No wavefunction velocities
Message-ID: <99296F29E0A01A40A0503EB30507ECF91E9AAD@mail1.engr.sc.edu>

Dear Colleagues,

  I found a warning in my MD job when I start a MD run after wave function optimization
 with restart wavefuction.

   RV30| WARNING! NO WAVEFUNCTION VELOCITIES

  Even I include velocities in the restart line, the warning still appear.
  Does somebody know how to include wavefunction velocities and its influence?
  Thanks.

  Yixuan


From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Tue Dec 16 09:41:05 2003
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Tue, 16 Dec 2003 09:41:05 +0100
Subject: [CPMD-list] warring! No wavefunction velocities 
In-Reply-To: <99296F29E0A01A40A0503EB30507ECF91E9AAD@mail1.engr.sc.edu> 
Message-ID: <200312160841.hBG8f5701104@yello.theochem.ruhr-uni-bochum.de>

On Mon, 15 Dec 2003 19:24:31 -0500  "WANG, YIXUAN " wrote:

> Dear Colleagues,
> 
>   I found a warning in my MD job when I start a MD run after wave function op
timization
>  with restart wavefuction.
> 
>    RV30| WARNING! NO WAVEFUNCTION VELOCITIES
> 
>   Even I include velocities in the restart line, the warning still appear.
>   Does somebody know how to include wavefunction velocities and its influence
?
>   Thanks.

hello yixuan,

this warning is (usually) harmless. with the wavefunction optimiztion you
don't generate velocities, so they cannot be in the restart. you also don't
really need to generate them. when you start the MD from that restart the
wavefunction velocities will be set to zero (which is ok). during the run of
your md (if it is a car-parrinello md) kinetic energy from the ionic degres
of freedom will be transferred to the electronic degress of freedom (column
EKINC).

if you continue an MD run from an MD restart, this warning will not appear.
(if it does, _then_ you have a problem).


hope this helps,
	axel kohlmeyer.
> 
>   Yixuan
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://www.cpmd.org/mailman/listinfo/cpmd-list
> 

--

=======================================================================
Axel Kohlmeyer      e-mail:  axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum                   http://www.theochem.ruhr-uni-bochum.de
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.


From franzd70 at hotmail.com  Thu Dec  4 05:28:06 2003
From: franzd70 at hotmail.com (Franz Deller)
Date: Thu, 04 Dec 2003 05:28:06 +0100
Subject: [CPMD-list] external potential
Message-ID: <LAW14-F5KWiGtXsL1c000007c62@hotmail.com>

Hi,

Is EXTERNAL POTENTIAL option working?
There is no documentation in the manual, so I looked
at the source code. It seems I cannot use ascii file, but on the other hand 
I am not quite sure how to create correct binary file.

Please - give me some hints.

I have my external potential grid in 4 column ascii X,Y,Z,PHI.

X,Y,Z  are  in the coordinate system which is used
to define atom coordinates in the input.

PHI is electrostatic potential in units kT/e

How to transform this file so that it can be used
for the simulation?

Thanks

_________________________________________________________________
Add photos to your messages with MSN 8. Get 2 months FREE*. 
http://join.msn.com/?page=features/featuredemail



From jim_arken at yahoo.com  Fri Dec  5 02:56:57 2003
From: jim_arken at yahoo.com (Jim Arken)
Date: Thu, 4 Dec 2003 17:56:57 -0800 (PST)
Subject: [CPMD-list] CPMD tests
In-Reply-To: <Pine.A41.4.58.0312041538230.43282@zisp0204.unizh.ch>
Message-ID: <20031205015657.7554.qmail@web20726.mail.yahoo.com>

Dear Prof. Hutter, 

I'm sorry - Perhaps I phrased it incorrectly.

At the bottom of p368 of Bornemann and Schuette
is the sentence:

"Now the crucial methodological idea is to make the
two-time-scale ansatz"


This ansatz is repeated throughout the paper. 
I think this ansatz is only justified if orbital
motion consists purely of high-frequency oscillations.

Regards,

Jim





--- Juerg Hutter <hutter at pci.unizh.ch> wrote:
> Hi
> >
> >
> > It appeared to me that an assumption was made that
> > electrons oscillate about the ground state and
> > therefore that their motion can be described in
> terms
> > of Kohn-Sham eigenvalues. This was assumed a
> priori.
> > If this assumption is not correct then the proof
> > is invalid. Right ?
> 
> I don't know where you get this. "oscillate about
> the ground state"
> is not a mathematical condition and I can't find any
> such
> prerequisite in the Paper by Bornemann and Schuette.
> I also don't know what you mean by "their motion can
> be described in terms
> of Kohn-Sham eigenvalues"?
> The only condition in the proof is a positivity
> argument on
> the second derivatives of the Kohn-Sham energy wrt
> to KS orbitals.
> 
> 
> Juerg Hutter


__________________________________
Do you Yahoo!?
Free Pop-Up Blocker - Get it now
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From Ari.P.Seitsonen at PCI.unizh.ch  Tue Dec  9 12:51:08 2003
From: Ari.P.Seitsonen at PCI.unizh.ch (Ari P Seitsonen)
Date: Tue, 9 Dec 2003 12:51:08 +0100 (CET)
Subject: [CPMD-list] JOB LIMIT
In-Reply-To: <3FD1C8BE.00000B.06768@colgate.yandex.ru>
References: <3FD1C8BE.00000B.06768@colgate.yandex.ru>
Message-ID: <Pine.LNX.4.58.0312091249110.11708@pcihpc02.unizh.ch>

Dear Sergei,

  From this it's very difficult even to guess the possible reason of the 
problem. Could you pleaes provide us with the whole input and output files 
and information on your compiler and operating system? I cannot promise 
that we can help with that, however it might lead us to the problem.

    Greetings from the foggy Zurich,

       apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
 Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35      
 Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh)
 Indirizzo: Winterthurerstra?e 190, CH-8057 Z?rich
 Address:   Schweiz / Svizzera / Suisse / Svizra / Switzerland

On Sat, 6 Dec 2003, Sergei Lisenkov wrote:

> Dear CPMD users,
> I see that my calculations was done. But in output file I have met the next:
> ....
>  279 0.002866 0.000021    -340.98527     -0.000001     55.07
>  280 0.002865 0.000021    -340.98527     -0.000001     55.44
>  281 0.002864 0.000021    -340.98527     -0.000001     41.30
>  282 0.002862 0.000021    -340.98527     -0.000001     54.69
>  283 0.002861 0.000021    -340.98527     -0.000001     53.67
>  284 0.002860 0.000021    -340.98527     -0.000001     51.83
>  285 0.002858 0.000021    -340.98527     -0.000001     52.56
>  ****************************************************************
>  *                                                              *
>  *            JOB LIMIT TIME EXCEEDED FOR A NEW LOOP            *
>  *                                                              *
>  ****************************************************************
>  * THE JOB TIME LIMIT IS:                         0.000 SECONDS *
>  * THE TIME OF THE LAST LOOP IS:          ************* SECONDS *
>  * THE REMAINING JOB TIME IS:             ************* SECONDS *
>  *      THE COMMAND WAS ISSUED AT Fri Dec  5 19:01:18 2003      *
>  *                                                              *
>  ****************************************************************
>  ****************************************************************
>  *                                                              *
>  *            JOB LIMIT TIME EXCEEDED FOR A NEW LOOP            *
>  *                                                              *
>  ****************************************************************
>  * THE JOB TIME LIMIT IS:                         0.000 SECONDS *
>  * THE TIME OF THE LAST LOOP IS:          ************* SECONDS *
>  * THE REMAINING JOB TIME IS:             ************* SECONDS *
>  *      THE COMMAND WAS ISSUED AT Fri Dec  5 19:01:19 2003      *
>  *                                                              *
>  ****************************************************************
>  ================================================================
>  =              END OF GEOMETRY OPTIMIZATION                    =
>  ================================================================
> 
> 
> 
>  RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
> 
>  ****************************************************************
>  *                                                              *
>  *                        FINAL RESULTS                         *
>  *                                                              *
>  ****************************************************************
> 
> But in input file I have no limit for job work. Why it finished?
> 
> Thanks,
> Sergey
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://www.cpmd.org/mailman/listinfo/cpmd-list
> 


From alex.merchant at rmit.edu.au  Fri Dec 12 10:31:53 2003
From: alex.merchant at rmit.edu.au (Alex Merchant)
Date: Fri, 12 Dec 2003 20:31:53 +1100
Subject: [CPMD-list] External Potential
Message-ID: <sfda25bc.053@its-mn-inet1.its.rmit.edu.au>

Hi All,

I'm trying to implement an external potential in CPMD 3.7.2 on a COMPAQ SC80. I'm using code which apparently works on a linux cluster but not on the sc80. 

The code I gained from fellow researchers which creates a binary file "extpot.unfo.grid" using the following code fragment:

       open(99,file='extpot.unfo.grid',form='unformatted',status='new')
       do i=1,nx
       do j=1,ny
       write(99) (extpot(i,j,k),k=1,nz)
       enddo
       enddo

[nx, ny and nz represent the correct mesh size for the simualtion I'm using]

[I've read the post from Hugh WIlson regarding the original problem and solution. Is this something to do with specifying PSCR?]

I get an error saying

forrtl: severe (39): error during read, unit 99, file /short/e36/2.9gcc/extpot.unfo.grid
cannot read in cpmd.x
forrtl: error (76): IOT trap signal
cannot read in cpmd.x
prun: no core file for job 393590 in /local/core/rms/393590

The code in exterp.F remains unchanged

exterp.F:      if(parent) open(99,file='extpot.unfo.grid',form='unformatted')

Many thanks
Alex Merchant


--
    Dr Alex Merchant
    Lecturer, 
    Department of Applied Physics
    RMIT University
    Mail Address: 
           Applied Physics
           GPO  Box  2476V, 
           Melbourne 3001
           Victoria, Australia.
    
     Email: alex.merchant at rmit.edu.au
     Phone:       (03) 9925 3388
     Fax:            (03) 9925 5290
     Message:   (03) 9925 2600

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learn, unlearn and relearn."
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Disclaimer: This email is privileged and confidential and intended only for the
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the Department of Applied Physics.



From Ari.P.Seitsonen at PCI.unizh.ch  Fri Dec 12 20:13:23 2003
From: Ari.P.Seitsonen at PCI.unizh.ch (Ari P Seitsonen)
Date: Fri, 12 Dec 2003 20:13:23 +0100 (CET)
Subject: [CPMD-list] MAXIT
In-Reply-To: <3FD9D977.000008.12007@pantene.yandex.ru>
References: <3FD9C935.000009.09824@camay.yandex.ru> <3FD9D2DD.3090801@iki.fi>
 <3FD9D977.000008.12007@pantene.yandex.ru>
Message-ID: <Pine.LNX.4.58.0312122009060.30178@pcihpc02.unizh.ch>

Dear Sergey,

  In your input for the molecular dynamics you don't specify any value for 
the fictitious electron mass. If you cannot find any value from the 
literature you have to try it out yourself (there are some simulations 
done with Car-Parrinello dynamics on C60, probably you'll find them from 
the web page www.cpmd.org). My wild guess would be that EMASS 
has to be larger than the default, but I might well be wrong. Otherwise, 
why do you specify explicitly the number of spline points? I wouldn't give 
such a small number, unless really necessary for some reason.

    Greetings from nightly Zurich,

       apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
 Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35      
 Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh)
 Indirizzo: Winterthurerstra?e 190, CH-8057 Z?rich
 Address:   Schweiz / Svizzera / Suisse / Svizra / Switzerland

On Fri, 12 Dec 2003, Sergei Lisenkov wrote:

> Dear Ari,
> 
> I have a two calculations: one with US pseudo and another with TM pseudo. My task is MD simulation of C60. I did the optimization of wavefunctions and next step is MD simulation. I send you my inputs with US pseudo.
> 
> Thanks for your help,
> Sergey


From Ari.P.Seitsonen at PCI.unizh.ch  Fri Dec 12 21:16:39 2003
From: Ari.P.Seitsonen at PCI.unizh.ch (Ari P Seitsonen)
Date: Fri, 12 Dec 2003 21:16:39 +0100 (CET)
Subject: [CPMD-list] MAXIT
In-Reply-To: <3FD9C935.000009.09824@camay.yandex.ru>
References: <3FD9C935.000009.09824@camay.yandex.ru>
Message-ID: <Pine.LNX.4.58.0312122113370.30178@pcihpc02.unizh.ch>

Dear Sergei,

Sorry, I forgot to comment on this:

> And another thing. This calculations was done with Troul.Martins pseudo. I tried also a Vanderbil potential, and I got:
> (K+E1+L+N+X)           TOTAL ENERGY =          274.90586009 A.U.
>  (K)                  KINETIC ENERGY =          222.98588130 A.U.
>  (E1=A-S+R)     ELECTROSTATIC ENERGY =          173.95634078 A.U.
>  (S)                           ESELF =          319.15382432 A.U.
>  (R)                             ESR =           13.05706950 A.U.
>  (L)    LOCAL PSEUDOPOTENTIAL ENERGY =          -77.79274991 A.U.
>  (N)      N-L PSEUDOPOTENTIAL ENERGY =           23.86876994 A.U.
>  (X)     EXCHANGE-CORRELATION ENERGY =          -68.11238202 A.U.
>           GRADIENT CORRECTION ENERGY =           -0.22392827 A.U.
> 
> NFI  EKINC   TEMPP           EKS      ECLASSIC          EHAM     DIS    TCPU
>  1137.98105  1171.3     274.90586     275.22854     413.20959   0.000   27.45
>  FILE ./TRAJECTORY EXISTS, NEW DATA WILL BE APPENDED
>  FILE ./MOVIE EXISTS, NEW DATA WILL BE APPENDED
>  2498.01012  3789.1    -164.32603    -163.28215     334.72797   0.000   27.33
>  3449.64236  3870.6    -137.66681    -136.60049     313.04187   0.000   27.27
>  4297.53068  5889.6      96.62376      98.24631     395.77698   0.000   27.38
>  5400.23621  9141.1     -63.55281     -61.03448     339.20173   0.001   27.28
>  6436.88253 11604.6      62.38252      65.57953     502.46206   0.002   27.35
>  7487.16340 13737.2       8.22484      12.00937     499.17276   0.003   27.22
>  8482.57376 14948.3       1.25990       5.37808     487.95184   0.004   27.60
>  9437.18224 17654.0      54.20901      59.07260     496.25484   0.006   27.25
> 10440.60420 21855.3      39.80961      45.83064     486.43484   0.008   27.31
> 11457.87573 25703.0      18.48448      25.56552     483.44125   0.011   27.37
> 12445.60822 29257.3      32.02978      40.09001     485.69823   0.015   27.42
> 13433.76948 33646.8      44.99931      54.26884     488.03832   0.020   27.31
> 14443.40019 38383.0      31.58492      42.15926     485.55944   0.026   27.33
> ...

Already the Kohn-Sham energy before the MD is positive! And EKINC is already
HUGE at the first step. I guess that you tried to start from a RESTART file
with i) wave functions converged with VDB pseudos or ii) a diverged
calculation.

    Greetings,

       apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
 Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35      
 Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh)
 Indirizzo: Winterthurerstra?e 190, CH-8057 Z?rich
 Address:   Schweiz / Svizzera / Suisse / Svizra / Switzerland


From Ari.P.Seitsonen at PCI.unizh.ch  Tue Dec 16 07:50:50 2003
From: Ari.P.Seitsonen at PCI.unizh.ch (Ari P Seitsonen)
Date: Tue, 16 Dec 2003 07:50:50 +0100 (CET)
Subject: [CPMD-list] warring! No wavefunction velocities
In-Reply-To: <99296F29E0A01A40A0503EB30507ECF91E9AAD@mail1.engr.sc.edu>
References: <99296F29E0A01A40A0503EB30507ECF91E9AAD@mail1.engr.sc.edu>
Message-ID: <Pine.LNX.4.58.0312160748340.5208@pcihpc02.unizh.ch>

Dear Yixuan,

  The wave functions simply do not have any velocities in the first run, 
they start from zero and equilibrate quickly. So in the first job after 
the optimisation of wave functions (or OPTIMISE GEOMETRY) this warning in 
inevitable, in the continuation (RESTART ... VELOCITIES) jobs it should 
and will vanish.

    Morning Greetings,

       apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
 Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35      
 Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh)
 Indirizzo: Winterthurerstra?e 190, CH-8057 Z?rich
 Address:   Schweiz / Svizzera / Suisse / Svizra / Switzerland

On Mon, 15 Dec 2003, WANG, YIXUAN  wrote:

> Dear Colleagues,
> 
>   I found a warning in my MD job when I start a MD run after wave function optimization
>  with restart wavefuction.
> 
>    RV30| WARNING! NO WAVEFUNCTION VELOCITIES
> 
>   Even I include velocities in the restart line, the warning still appear.
>   Does somebody know how to include wavefunction velocities and its influence?
>   Thanks.
> 
>   Yixuan
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://www.cpmd.org/mailman/listinfo/cpmd-list
> 


From ggarcia at fis.puc.cl  Tue Dec 16 18:24:56 2003
From: ggarcia at fis.puc.cl (Griselda Garcia)
Date: Tue, 16 Dec 2003 14:24:56 -0300
Subject: [CPMD-list] Problems with some libraries
Message-ID: <3FDF3FE8.800@fis.puc.cl>

Dear all,

I am just beginnign to use CPMD and trying to calculate the relaxed 
geometry of Si(001)-(2x1) surface.

I use the code with simple cases and I did not have any problem but when 
I tried to do the surface case I obtained the following errors in the 
output file:

 ************************** SUPERCELL ***************************
 SYMMETRY:                                           ORTHORHOMBIC
 LATTICE CONSTANT(a.u.):                                 14.51310
 CELL DIMENSION:  14.5131  0.5000  8.0000  0.0000  0.0000  0.0000
 VOLUME(OMEGA IN BOHR^3):                             12227.57003
 LATTICE VECTOR A1(BOHR):           14.5131     0.0000     0.0000
 LATTICE VECTOR A2(BOHR):            0.0000     7.2565     0.0000
 LATTICE VECTOR A3(BOHR):            0.0000     0.0000   116.1048
 RECIP. LAT. VEC. B1(2Pi/BOHR):      0.0689     0.0000     0.0000
 RECIP. LAT. VEC. B2(2Pi/BOHR):      0.0000     0.1378     0.0000
 RECIP. LAT. VEC. B3(2Pi/BOHR):      0.0000     0.0000     0.0086
 REAL SPACE MESH:                    80           40          630
 WAVEFUNCTION CUTOFF(RYDBERG):                           70.00000
 DENSITY CUTOFF(RYDBERG):          (DUAL= 4.00)         280.00000
 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF:             60565
 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF:                 483831
 ****************************************************************
 
 ***  RINFORCE| THE NEW SIZE OF THE PROGRAM IS 17536 KBytes ***
 ***    FFTPRP| THE NEW SIZE OF THE PROGRAM IS 26564 KBytes ***

 GENERATE ATOMIC BASIS SET
     Si        SLATER ORBITALS
        3S        ALPHA=   1.6344      OCCUPATION= 2.00
        3P        ALPHA=   1.4284      OCCUPATION= 2.00
      H        SLATER ORBITALS
        1S        ALPHA=   1.0000      OCCUPATION= 1.00
 

 INITIALIZATION TIME:                                6.38 SECONDS

 ***    GMOPTS| THE NEW SIZE OF THE PROGRAM IS 27056 KBytes ***
 ***    ATOMWF| THE NEW SIZE OF THE PROGRAM IS 27096 KBytes ***
 ***     PHFAC| THE NEW SIZE OF THE PROGRAM IS 27116 KBytes ***

DCFT : 2538-2015
The number of elements (ARG NO. 15) in a work array must be greater than
or equal to (81900).

DCFT : 2538-2015
The number of elements (ARG NO. 15) in a work array must be greater than
or equal to (81900).

DCFT : 2538-2015
The number of elements (ARG NO. 15) in a work array must be greater than
or equal to (81900).

DCFT : 2538-2015
The number of elements (ARG NO. 15) in a work array must be greater than
or equal to (81900).

DCFT : 2538-2015
The number of elements (ARG NO. 15) in a work array must be greater than
or equal to (81900).

DCFT : 2538-2015
The number of elements (ARG NO. 15) in a work array must be greater than
or equal to (81900).

DCFT : 2538-2015
The number of elements (ARG NO. 15) in a work array must be greater than
or equal to (81900).

DCFT : 2538-2015
The number of elements (ARG NO. 15) in a work array must be greater than
or equal to (81900).


DCFT : 2538-2099
End of input argument error reporting. For more information, refer to
Engineering and Scientific Subroutine Library Guide and Reference 
(SA22-7272).
DCFT : 2538-2099
End of input argument error reporting. For more information, refer to
Engineering and Scientific Subroutine Library Guide and Reference 
(SA22-7272).

DCFT : 2538-2099
End of input argument error reporting. For more information, refer to
Engineering and Scientific Subroutine Library Guide and Reference 
(SA22-7272).

DCFT : 2538-2099
End of input argument error reporting. For more information, refer to
Engineering and Scientific Subroutine Library Guide and Reference 
(SA22-7272).

DCFT : 2538-2099
End of input argument error reporting. For more information, refer to
Engineering and Scientific Subroutine Library Guide and Reference 
(SA22-7272).

DCFT : 2538-2099
End of input argument error reporting. For more information, refer to
Engineering and Scientific Subroutine Library Guide and Reference 
(SA22-7272).

DCFT : 2538-2099
End of input argument error reporting. For more information, refer to
Engineering and Scientific Subroutine Library Guide and Reference 
(SA22-7272).

DCFT : 2538-2099
End of input argument error reporting. For more information, refer to
Engineering and Scientific Subroutine Library Guide and Reference 
(SA22-7272).

DCFT : 2538-2604
Execution terminating due to error count for error number 2099.


DCFT : 2538-2604
Execution terminating due to error count for error number 2099.
DCFT : 2538-2604
Execution terminating due to error count for error number 2099.

DCFT : 2538-2604
Execution terminating due to error count for error number 2099.

DCFT : 2538-2604
Execution terminating due to error count for error number 2099.

DCFT : 2538-2605
Message summary:      2015     - 1

DCFT : 2538-2604
Execution terminating due to error count for error number 2099.

DCFT : 2538-2604
Execution terminating due to error count for error number 2099.

DCFT : 2538-2605
Message summary:      2015     - 1

DCFT : 2538-2604
Execution terminating due to error count for error number 2099.

DCFT : 2538-2605
Message summary:      2099     - 1

DCFT : 2538-2605
Message summary:      2015     - 1

DCFT : 2538-2605
Message summary:      2015     - 1

DCFT : 2538-2605
Message summary:      2015     - 1

DCFT : 2538-2605
Message summary:      2015     - 1


DCFT : 2538-2605
Message summary:      2099     - 1

DCFT : 2538-2605
Message summary:      2099     - 1
DCFT : 2538-2605
Message summary:      2099     - 1

DCFT : 2538-2605
Message summary:      2099     - 1

DCFT : 2538-2605
Message summary:      2015     - 1

DCFT : 2538-2605
Message summary:      2099     - 1

DCFT : 2538-2605
Message summary:      2015     - 1


DCFT : 2538-2605
Message summary:      2099     - 1
DCFT : 2538-2605
Message summary:      2099     - 1


I hope anyone of you can help me ... thanks a lot!! ... I will be very 
appreciated.

Regards,

Griselda.
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From Ari.P.Seitsonen at PCI.unizh.ch  Wed Dec 17 15:08:25 2003
From: Ari.P.Seitsonen at PCI.unizh.ch (Ari P Seitsonen)
Date: Wed, 17 Dec 2003 15:08:25 +0100 (CET)
Subject: [CPMD-list] Problems with some libraries
In-Reply-To: <3FDF3FE8.800@fis.puc.cl>
References: <3FDF3FE8.800@fis.puc.cl>
Message-ID: <Pine.LNX.4.58.0312171250010.10129@pcihpc02.unizh.ch>

Dear Griselda,

  Is your supercell really supposed to be 116 Bohr (~61 ?ngstr?m) long?
The defaults in the code for the FFT in the ESSL library are only
implemented for cases up to a certain length (probably 512). So if you
really need such a long cell, you need to look in the code a bit.

  Someone please correct me if this went completely wrong...

    Greetings from Zurich,

       apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
 Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35      
 Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh)
 Indirizzo: Winterthurerstra?e 190, CH-8057 Z?rich
 Address:   Schweiz / Svizzera / Suisse / Svizra / Switzerland

On Tue, 16 Dec 2003, Griselda Garcia wrote:

> Dear all,
> 
> I am just beginnign to use CPMD and trying to calculate the relaxed 
> geometry of Si(001)-(2x1) surface.
> 
> I use the code with simple cases and I did not have any problem but when 
> I tried to do the surface case I obtained the following errors in the 
> output file:
> 
>  ************************** SUPERCELL ***************************
>  SYMMETRY:                                           ORTHORHOMBIC
>  LATTICE CONSTANT(a.u.):                                 14.51310
>  CELL DIMENSION:  14.5131  0.5000  8.0000  0.0000  0.0000  0.0000
>  VOLUME(OMEGA IN BOHR^3):                             12227.57003
>  LATTICE VECTOR A1(BOHR):           14.5131     0.0000     0.0000
>  LATTICE VECTOR A2(BOHR):            0.0000     7.2565     0.0000
>  LATTICE VECTOR A3(BOHR):            0.0000     0.0000   116.1048
>  RECIP. LAT. VEC. B1(2Pi/BOHR):      0.0689     0.0000     0.0000
>  RECIP. LAT. VEC. B2(2Pi/BOHR):      0.0000     0.1378     0.0000
>  RECIP. LAT. VEC. B3(2Pi/BOHR):      0.0000     0.0000     0.0086
>  REAL SPACE MESH:                    80           40          630
>  WAVEFUNCTION CUTOFF(RYDBERG):                           70.00000
>  DENSITY CUTOFF(RYDBERG):          (DUAL= 4.00)         280.00000
>  NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF:             60565
>  NUMBER OF PLANE WAVES FOR DENSITY CUTOFF:                 483831
>  ****************************************************************
>  
>  ***  RINFORCE| THE NEW SIZE OF THE PROGRAM IS 17536 KBytes ***
>  ***    FFTPRP| THE NEW SIZE OF THE PROGRAM IS 26564 KBytes ***
> 
>  GENERATE ATOMIC BASIS SET
>      Si        SLATER ORBITALS
>         3S        ALPHA=   1.6344      OCCUPATION= 2.00
>         3P        ALPHA=   1.4284      OCCUPATION= 2.00
>       H        SLATER ORBITALS
>         1S        ALPHA=   1.0000      OCCUPATION= 1.00
>  
> 
>  INITIALIZATION TIME:                                6.38 SECONDS
> 
>  ***    GMOPTS| THE NEW SIZE OF THE PROGRAM IS 27056 KBytes ***
>  ***    ATOMWF| THE NEW SIZE OF THE PROGRAM IS 27096 KBytes ***
>  ***     PHFAC| THE NEW SIZE OF THE PROGRAM IS 27116 KBytes ***
> 
> DCFT : 2538-2015
> The number of elements (ARG NO. 15) in a work array must be greater than
> or equal to (81900).
> 
> DCFT : 2538-2015
> The number of elements (ARG NO. 15) in a work array must be greater than
> or equal to (81900).
> 
> DCFT : 2538-2015
> The number of elements (ARG NO. 15) in a work array must be greater than
> or equal to (81900).
> 
> DCFT : 2538-2015
> The number of elements (ARG NO. 15) in a work array must be greater than
> or equal to (81900).
> 
> DCFT : 2538-2015
> The number of elements (ARG NO. 15) in a work array must be greater than
> or equal to (81900).
> 
> DCFT : 2538-2015
> The number of elements (ARG NO. 15) in a work array must be greater than
> or equal to (81900).
> 
> DCFT : 2538-2015
> The number of elements (ARG NO. 15) in a work array must be greater than
> or equal to (81900).
> 
> DCFT : 2538-2015
> The number of elements (ARG NO. 15) in a work array must be greater than
> or equal to (81900).
> 
> 
> DCFT : 2538-2099
> End of input argument error reporting. For more information, refer to
> Engineering and Scientific Subroutine Library Guide and Reference 
> (SA22-7272).
> DCFT : 2538-2099
> End of input argument error reporting. For more information, refer to
> Engineering and Scientific Subroutine Library Guide and Reference 
> (SA22-7272).
> 
> DCFT : 2538-2099
> End of input argument error reporting. For more information, refer to
> Engineering and Scientific Subroutine Library Guide and Reference 
> (SA22-7272).
> 
> DCFT : 2538-2099
> End of input argument error reporting. For more information, refer to
> Engineering and Scientific Subroutine Library Guide and Reference 
> (SA22-7272).
> 
> DCFT : 2538-2099
> End of input argument error reporting. For more information, refer to
> Engineering and Scientific Subroutine Library Guide and Reference 
> (SA22-7272).
> 
> DCFT : 2538-2099
> End of input argument error reporting. For more information, refer to
> Engineering and Scientific Subroutine Library Guide and Reference 
> (SA22-7272).
> 
> DCFT : 2538-2099
> End of input argument error reporting. For more information, refer to
> Engineering and Scientific Subroutine Library Guide and Reference 
> (SA22-7272).
> 
> DCFT : 2538-2099
> End of input argument error reporting. For more information, refer to
> Engineering and Scientific Subroutine Library Guide and Reference 
> (SA22-7272).
> 
> DCFT : 2538-2604
> Execution terminating due to error count for error number 2099.
> 
> 
> DCFT : 2538-2604
> Execution terminating due to error count for error number 2099.
> DCFT : 2538-2604
> Execution terminating due to error count for error number 2099.
> 
> DCFT : 2538-2604
> Execution terminating due to error count for error number 2099.
> 
> DCFT : 2538-2604
> Execution terminating due to error count for error number 2099.
> 
> DCFT : 2538-2605
> Message summary:      2015     - 1
> 
> DCFT : 2538-2604
> Execution terminating due to error count for error number 2099.
> 
> DCFT : 2538-2604
> Execution terminating due to error count for error number 2099.
> 
> DCFT : 2538-2605
> Message summary:      2015     - 1
> 
> DCFT : 2538-2604
> Execution terminating due to error count for error number 2099.
> 
> DCFT : 2538-2605
> Message summary:      2099     - 1
> 
> DCFT : 2538-2605
> Message summary:      2015     - 1
> 
> DCFT : 2538-2605
> Message summary:      2015     - 1
> 
> DCFT : 2538-2605
> Message summary:      2015     - 1
> 
> DCFT : 2538-2605
> Message summary:      2015     - 1
> 
> 
> DCFT : 2538-2605
> Message summary:      2099     - 1
> 
> DCFT : 2538-2605
> Message summary:      2099     - 1
> DCFT : 2538-2605
> Message summary:      2099     - 1
> 
> DCFT : 2538-2605
> Message summary:      2099     - 1
> 
> DCFT : 2538-2605
> Message summary:      2015     - 1
> 
> DCFT : 2538-2605
> Message summary:      2099     - 1
> 
> DCFT : 2538-2605
> Message summary:      2015     - 1
> 
> 
> DCFT : 2538-2605
> Message summary:      2099     - 1
> DCFT : 2538-2605
> Message summary:      2099     - 1
> 
> 
> I hope anyone of you can help me ... thanks a lot!! ... I will be very 
> appreciated.
> 
> Regards,
> 
> Griselda.
> 


From ggarcia at fis.puc.cl  Wed Dec 17 15:26:32 2003
From: ggarcia at fis.puc.cl (Griselda Garcia)
Date: Wed, 17 Dec 2003 11:26:32 -0300
Subject: [CPMD-list] Problems with some libraries
References: <3FDF3FE8.800@fis.puc.cl> <Pine.LNX.4.58.0312171250010.10129@pcihpc02.unizh.ch>
Message-ID: <3FE06798.1000109@fis.puc.cl>

Hello! Ari

Thank you!! so much for your suggestion ... I will try reducing the cell.

Have a good day!

Griselda.



From cur at zurich.ibm.com  Wed Dec 17 16:00:43 2003
From: cur at zurich.ibm.com (Alessandro Curioni)
Date: Wed, 17 Dec 2003 16:00:43 +0100
Subject: [CPMD-list] Problems with some libraries
In-Reply-To: <Pine.LNX.4.58.0312171250010.10129@pcihpc02.unizh.ch>
Message-ID: <OF21125083.DFE8AB03-ONC1256DFF.00518EB6-C1256DFF.00527698@ch.ibm.com>




Griselda, Ari,

the maximum mesh supported at the moment is 1344.
The error Griselda is seeing is due to the scratch space allocated
by the DCFT essl routine (if she really need a so anisotropic cell);
 simply change the values NAUX1 and NAUX2 in mltfft.F ( subroutine
MLTFFT_ESSL) to number larger than
the one reported in the error message  (in your case 81900)  and recompile
the code( indeed only mlttfft.F will be recompiled.
. I suggest  100000 in your case.

Best Regards, Alessandro

Alessandro CURIONI, PhD
Research Staff Member
Computational Biochemistry and Material Science group
IBM Research Division - Zurich Research Laboratory
Saumerstrasse 4
8003 Rueschlikon - Switzerland
e-mail: cur at zurich.ibm.com
www:    www.zurich.ibm.com
Tel: +41-1-7248633
Fax: +41-1-7248958



                                                                           
             Ari P Seitsonen                                               
             <Ari.P.Seitsonen@                                             
             PCI.unizh.ch>                                              To 
             Sent by:                  Griselda Garcia                     
             cpmd-list-admin at c         <ggarcia at fis.puc.cl>                
             pmd.org                                                    cc 
                                       cpmd-list at cpmd.org                  
                                                                   Subject 
             12/17/2003 03:08          Re: [CPMD-list] Problems with some  
             PM                        libraries                           
                                                                           
                                                                           
             Please respond to                                             
             Ari.P.Seitsonen at i                                             
                   ki.fi                                                   
                                                                           
                                                                           





Dear Griselda,

  Is your supercell really supposed to be 116 Bohr (~61 ?ngstr?m) long?
The defaults in the code for the FFT in the ESSL library are only
implemented for cases up to a certain length (probably 512). So if you
really need such a long cell, you need to look in the code a bit.

  Someone please correct me if this went completely wrong...

    Greetings from Zurich,

       apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-

 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
 Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35
 Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich
(UniZh)
 Indirizzo: Winterthurerstra?e 190, CH-8057 Z?rich
 Address:   Schweiz / Svizzera / Suisse / Svizra / Switzerland

On Tue, 16 Dec 2003, Griselda Garcia wrote:

> Dear all,
>
> I am just beginnign to use CPMD and trying to calculate the relaxed
> geometry of Si(001)-(2x1) surface.
>
> I use the code with simple cases and I did not have any problem but when
> I tried to do the surface case I obtained the following errors in the
> output file:
>
>  ************************** SUPERCELL ***************************
>  SYMMETRY:                                           ORTHORHOMBIC
>  LATTICE CONSTANT(a.u.):                                 14.51310
>  CELL DIMENSION:  14.5131  0.5000  8.0000  0.0000  0.0000  0.0000
>  VOLUME(OMEGA IN BOHR^3):                             12227.57003
>  LATTICE VECTOR A1(BOHR):           14.5131     0.0000     0.0000
>  LATTICE VECTOR A2(BOHR):            0.0000     7.2565     0.0000
>  LATTICE VECTOR A3(BOHR):            0.0000     0.0000   116.1048
>  RECIP. LAT. VEC. B1(2Pi/BOHR):      0.0689     0.0000     0.0000
>  RECIP. LAT. VEC. B2(2Pi/BOHR):      0.0000     0.1378     0.0000
>  RECIP. LAT. VEC. B3(2Pi/BOHR):      0.0000     0.0000     0.0086
>  REAL SPACE MESH:                    80           40          630
>  WAVEFUNCTION CUTOFF(RYDBERG):                           70.00000
>  DENSITY CUTOFF(RYDBERG):          (DUAL= 4.00)         280.00000
>  NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF:             60565
>  NUMBER OF PLANE WAVES FOR DENSITY CUTOFF:                 483831
>  ****************************************************************
>
>  ***  RINFORCE| THE NEW SIZE OF THE PROGRAM IS 17536 KBytes ***
>  ***    FFTPRP| THE NEW SIZE OF THE PROGRAM IS 26564 KBytes ***
>
>  GENERATE ATOMIC BASIS SET
>      Si        SLATER ORBITALS
>         3S        ALPHA=   1.6344      OCCUPATION= 2.00
>         3P        ALPHA=   1.4284      OCCUPATION= 2.00
>       H        SLATER ORBITALS
>         1S        ALPHA=   1.0000      OCCUPATION= 1.00
>
>
>  INITIALIZATION TIME:                                6.38 SECONDS
>
>  ***    GMOPTS| THE NEW SIZE OF THE PROGRAM IS 27056 KBytes ***
>  ***    ATOMWF| THE NEW SIZE OF THE PROGRAM IS 27096 KBytes ***
>  ***     PHFAC| THE NEW SIZE OF THE PROGRAM IS 27116 KBytes ***
>
> DCFT : 2538-2015
> The number of elements (ARG NO. 15) in a work array must be greater than
> or equal to (81900).
>
> DCFT : 2538-2015
> The number of elements (ARG NO. 15) in a work array must be greater than
> or equal to (81900).
>
> DCFT : 2538-2015
> The number of elements (ARG NO. 15) in a work array must be greater than
> or equal to (81900).
>
> DCFT : 2538-2015
> The number of elements (ARG NO. 15) in a work array must be greater than
> or equal to (81900).
>
> DCFT : 2538-2015
> The number of elements (ARG NO. 15) in a work array must be greater than
> or equal to (81900).
>
> DCFT : 2538-2015
> The number of elements (ARG NO. 15) in a work array must be greater than
> or equal to (81900).
>
> DCFT : 2538-2015
> The number of elements (ARG NO. 15) in a work array must be greater than
> or equal to (81900).
>
> DCFT : 2538-2015
> The number of elements (ARG NO. 15) in a work array must be greater than
> or equal to (81900).
>
>
> DCFT : 2538-2099
> End of input argument error reporting. For more information, refer to
> Engineering and Scientific Subroutine Library Guide and Reference
> (SA22-7272).
> DCFT : 2538-2099
> End of input argument error reporting. For more information, refer to
> Engineering and Scientific Subroutine Library Guide and Reference
> (SA22-7272).
>
> DCFT : 2538-2099
> End of input argument error reporting. For more information, refer to
> Engineering and Scientific Subroutine Library Guide and Reference
> (SA22-7272).
>
> DCFT : 2538-2099
> End of input argument error reporting. For more information, refer to
> Engineering and Scientific Subroutine Library Guide and Reference
> (SA22-7272).
>
> DCFT : 2538-2099
> End of input argument error reporting. For more information, refer to
> Engineering and Scientific Subroutine Library Guide and Reference
> (SA22-7272).
>
> DCFT : 2538-2099
> End of input argument error reporting. For more information, refer to
> Engineering and Scientific Subroutine Library Guide and Reference
> (SA22-7272).
>
> DCFT : 2538-2099
> End of input argument error reporting. For more information, refer to
> Engineering and Scientific Subroutine Library Guide and Reference
> (SA22-7272).
>
> DCFT : 2538-2099
> End of input argument error reporting. For more information, refer to
> Engineering and Scientific Subroutine Library Guide and Reference
> (SA22-7272).
>
> DCFT : 2538-2604
> Execution terminating due to error count for error number 2099.
>
>
> DCFT : 2538-2604
> Execution terminating due to error count for error number 2099.
> DCFT : 2538-2604
> Execution terminating due to error count for error number 2099.
>
> DCFT : 2538-2604
> Execution terminating due to error count for error number 2099.
>
> DCFT : 2538-2604
> Execution terminating due to error count for error number 2099.
>
> DCFT : 2538-2605
> Message summary:      2015     - 1
>
> DCFT : 2538-2604
> Execution terminating due to error count for error number 2099.
>
> DCFT : 2538-2604
> Execution terminating due to error count for error number 2099.
>
> DCFT : 2538-2605
> Message summary:      2015     - 1
>
> DCFT : 2538-2604
> Execution terminating due to error count for error number 2099.
>
> DCFT : 2538-2605
> Message summary:      2099     - 1
>
> DCFT : 2538-2605
> Message summary:      2015     - 1
>
> DCFT : 2538-2605
> Message summary:      2015     - 1
>
> DCFT : 2538-2605
> Message summary:      2015     - 1
>
> DCFT : 2538-2605
> Message summary:      2015     - 1
>
>
> DCFT : 2538-2605
> Message summary:      2099     - 1
>
> DCFT : 2538-2605
> Message summary:      2099     - 1
> DCFT : 2538-2605
> Message summary:      2099     - 1
>
> DCFT : 2538-2605
> Message summary:      2099     - 1
>
> DCFT : 2538-2605
> Message summary:      2015     - 1
>
> DCFT : 2538-2605
> Message summary:      2099     - 1
>
> DCFT : 2538-2605
> Message summary:      2015     - 1
>
>
> DCFT : 2538-2605
> Message summary:      2099     - 1
> DCFT : 2538-2605
> Message summary:      2099     - 1
>
>
> I hope anyone of you can help me ... thanks a lot!! ... I will be very
> appreciated.
>
> Regards,
>
> Griselda.
>
_______________________________________________
CPMD-list mailing list
CPMD-list at cpmd.org
http://www.cpmd.org/mailman/listinfo/cpmd-list




From griselda at bethe.fis.puc.cl  Wed Dec 17 18:44:21 2003
From: griselda at bethe.fis.puc.cl (Griselda Garcia)
Date: Wed, 17 Dec 2003 14:44:21 -0300
Subject: [CPMD-list] Problems with some libraries
References: <3FDF3FE8.800@fis.puc.cl> <Pine.LNX.4.58.0312171250010.10129@pcihpc02.unizh.ch>
Message-ID: <3FE095F5.6040304@bethe.fis.puc.cl>

Hello!

Thank you for your mail, Alessandro.

I will re compile the code with the new values NAUX1 and NAUX2.

Bye,

Griselda.



From proffess at yandex.ru  Thu Dec 18 15:09:24 2003
From: proffess at yandex.ru (Sergei Lisenkov)
Date: Thu, 18 Dec 2003 17:09:24 +0300 (MSK)
Subject: [CPMD-list] EMASS parameter
Message-ID: <3FE1B514.000004.08601@tide.yandex.ru>

Dear CPMD users,

I would like to do CP MD simulation of C60 fullerene. But I don't know how specify a parameter EMASS. If I use Vanderbilt potential, I got the positive total energy and process is disconverged, if I use TM pseudo (norm conserving) I have either big temperature nor normal temperature but after 19 steps I have 
 1  0.01620   264.2    -341.50698    -341.43294    -341.41674   0.000   33.98
         2  0.85635   393.9    -341.12511    -341.01473    -340.15838   0.000   35.84
         3249.61712   552.5    -277.63505    -277.48020     -27.86309   0.001   31.53
         4NaN      NaN     NaN           NaN           NaN              0.00018234.06
         5NaN      NaN     NaN           NaN           NaN           NaN     19076.24
         6NaN      NaN     NaN           NaN           NaN           NaN     18673.92
         7NaN      NaN     NaN           NaN           NaN           NaN     19155.86
         8NaN      NaN     NaN           NaN           NaN           NaN     18557.44
         9NaN      NaN     NaN           NaN           NaN           NaN     18030.04
        10NaN      NaN     NaN           NaN           NaN           NaN     18994.91
        11NaN      NaN     NaN           NaN           NaN           NaN     17752.60
        12NaN      NaN     NaN           NaN           NaN           NaN     18013.25
        13NaN      NaN     NaN           NaN           NaN           NaN     19568.40
        14NaN      NaN     NaN           NaN           NaN           NaN     18188.09
or problems in the parameter MAXIT (31 > 30). 
How to solve it?

Thank you very much,
Sergey


From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Thu Dec 18 15:55:07 2003
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Thu, 18 Dec 2003 15:55:07 +0100
Subject: [CPMD-list] EMASS parameter 
In-Reply-To: Your message of "Thu, 18 Dec 2003 17:09:24 +0300."
             <3FE1B514.000004.08601@tide.yandex.ru> 
Message-ID: <200312181455.hBIEt7G29035@yello.theochem.ruhr-uni-bochum.de>

>>> "SL" == Sergei Lisenkov <proffess at yandex.ru> writes:

SL> Dear CPMD users,

hello sergey,

SL> I would like to do CP MD simulation of C60 fullerene. But I don't know how specify a parameter EMASS. If I use Vanderbilt potential, I got the positive total energy and process is disconverged, if I use TM pseudo (norm conserving) I have either big temperature nor normal temperature but after 19 steps I have 
SL>  1  0.01620   264.2    -341.50698    -341.43294    -341.41674   0.000   33.98
SL>          2  0.85635   393.9    -341.12511    -341.01473    -340.15838   0.000   35.84
SL>          3249.61712   552.5    -277.63505    -277.48020     -27.86309   0.001   31.53

two observations: your md is obviously 'diverging' and your starting
structure seems to be not the 'equilibrium' structure.

to 'stabilize' the md you would need to decrease the timestep
or increase the emass parameter or both. what value is appropriate 
one usually has to find by experimenting. please keep in mind, that 
when increasing EMASS the electrons will 'lag' behind more.
e.g. an EMASS value of 800.0 is already considered large.

but since the system also seems to pick up a lot of kinetic 
energy fast, i would suggest to first perform a (not too precise) 
geometry optimization and then start the md run from that structure. 

alternatively, if you are not too far away from equilibrium,
you may get away by simply using something like 
TEMPCONTROL IONS
  200 50.0
to quickly remove the kinetic energy from your ionic system
until it has equilibrated.

hope this helps,
     axel kohlmeyer.

SL>          4NaN      NaN     NaN           NaN           NaN              0.00018234.06
SL>          5NaN      NaN     NaN           NaN           NaN           NaN     19076.24
SL>          6NaN      NaN     NaN           NaN           NaN           NaN     18673.92
SL>          7NaN      NaN     NaN           NaN           NaN           NaN     19155.86
SL>          8NaN      NaN     NaN           NaN           NaN           NaN     18